(10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C27H30Cl2N6O7 — CID 90794720

About (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

(10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 90794720) has the molecular formula C27H30Cl2N6O7 and a molecular weight of 621.48 g/mol. Its IUPAC name is (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

Molecular Properties

• Compound Name: (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• PubChem CID: 90794720
• Molecular Formula: C27H30Cl2N6O7
• Molecular Weight: 621.48 g/mol
• Exact Mass: 620.16
• IUPAC Name: (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• SMILES: O=C(NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=NOCc3c(Cl)cccc3Cl)CC(O)O)N2C1=O)c1ccccc1
• InChI: InChI=1S/C27H30Cl2N6O7/c28-20-8-4-9-21(29)19(20)16-42-30-15-18(14-24(37)38)31-26(40)22-10-5-12-34-23(36)11-13-33(27(41)35(22)34)32-25(39)17-6-2-1-3-7-17/h1-4,6-9,15,18,22,24,37-38H,5,10-14,16H2,(H,31,40)(H,32,39)/t18-,22-/m0/s1
• InChIKey: XSTOCWRLLHEOAN-AVRDEDQJSA-N
• XLogP: 2.06
• TPSA: 164.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The IUPAC name of (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 90794720) is (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

What is the SMILES notation for (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The canonical SMILES for (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is O=C(NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=NOCc3c(Cl)cccc3Cl)CC(O)O)N2C1=O)c1ccccc1.

What is the InChIKey of (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The InChIKey is XSTOCWRLLHEOAN-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H30Cl2N6O7/c28-20-8-4-9-21(29)19(20)16-42-30-15-18(14-24(37)38)31-26(40)22-10-5-12-34-23(36)11-13-33(27(41)35(22)34)32-25(39)17-6-2-1-3-7-17/h1-4,6-9,15,18,22,24,37-38H,5,10-14,16H2,(H,31,40)(H,32,39)/t18-,22-/m0/s1.

What are the key properties of (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

(10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 621.48 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 90794720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).