(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C72H81Cl6N15O17 — CID 157134321

About (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 157134321) has the molecular formula C72H81Cl6N15O17 and a molecular weight of 1641.25 g/mol. Its IUPAC name is (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 157134321
• Molecular Formula: C72H81Cl6N15O17
• Molecular Weight: 1641.25 g/mol
• Exact Mass: 1637.41
• IUPAC Name: (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: CC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC)C(=O)N12)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.CC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC)C(=O)N12)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1.CN[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)c3ncc(-c4c(Cl)cccc4Cl)o3)N2C1=O
• InChI: InChI=1S/C24H25Cl2N5O7.C24H29Cl2N5O5.C24H27Cl2N5O5/c1-27-14-7-8-18(32)30-9-3-6-16(31(30)24(14)37)22(36)29-15(10-19(33)34)21(35)23-28-11-17(38-23)20-12(25)4-2-5-13(20)26;2*1-3-15(21(33)23-28-12-18(36-23)20-13(25)6-4-7-14(20)26)29-22(34)17-8-5-11-30-19(32)10-9-16(27-2)24(35)31(17)30/h2,4-5,11,14-16,27H,3,6-10H2,1H3,(H,29,36)(H,33,34);4,6-7,12,15-17,21,27,33H,3,5,8-11H2,1-2H3,(H,29,34);4,6-7,12,15-17,27H,3,5,8-11H2,1-2H3,(H,29,34)/t14-,15-,16-;15-,16-,17-,21?;15-,16-,17-/m000/s1
• InChIKey: AJLFBMGMWANKCJ-CCZNCSJKSA-N
• XLogP: 7.44
• TPSA: 415.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.25
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 157134321) is (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC)C(=O)N12)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.CC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC)C(=O)N12)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1.CN[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)c3ncc(-c4c(Cl)cccc4Cl)o3)N2C1=O.

What is the InChIKey of (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is AJLFBMGMWANKCJ-CCZNCSJKSA-N. The full InChI is InChI=1S/C24H25Cl2N5O7.C24H29Cl2N5O5.C24H27Cl2N5O5/c1-27-14-7-8-18(32)30-9-3-6-16(31(30)24(14)37)22(36)29-15(10-19(33)34)21(35)23-28-11-17(38-23)20-12(25)4-2-5-13(20)26;2*1-3-15(21(33)23-28-12-18(36-23)20-13(25)6-4-7-14(20)26)29-22(34)17-8-5-11-30-19(32)10-9-16(27-2)24(35)31(17)30/h2,4-5,11,14-16,27H,3,6-10H2,1H3,(H,29,36)(H,33,34);4,6-7,12,15-17,21,27,33H,3,5,8-11H2,1-2H3,(H,29,34);4,6-7,12,15-17,27H,3,5,8-11H2,1-2H3,(H,29,34)/t14-,15-,16-;15-,16-,17-,21?;15-,16-,17-/m000/s1.

What are the key properties of (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 1641.25 g/mol, XLogP of 7.44, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 157134321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).