7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C44H43BrF2N6O5 — CID 144852534

About 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144852534) has the molecular formula C44H43BrF2N6O5 and a molecular weight of 853.76 g/mol. Its IUPAC name is 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 144852534
• Molecular Formula: C44H43BrF2N6O5
• Molecular Weight: 853.76 g/mol
• Exact Mass: 852.24
• IUPAC Name: 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NC1CC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCC[C@H](NC(=O)C4CN(Cc5c(F)cc(Br)cc5F)c5ccccc5O4)[C@H]3O)cc2O1
• InChI: InChI=1S/C44H43BrF2N6O5/c45-28-20-33(46)32(34(47)21-28)23-52-25-41(57-38-8-2-1-7-36(38)52)44(56)50-35-6-3-5-31(42(35)54)27-11-16-37-39(19-27)58-40(43(55)49-29-12-13-29)24-51(37)22-26-9-14-30(15-10-26)53-18-4-17-48-53/h1-2,4,7-11,14-21,29,31,35,40-42,54H,3,5-6,12-13,22-25H2,(H,49,55)(H,50,56)/t31?,35-,40?,41?,42-/m0/s1
• InChIKey: CWNBFJZADMJWQM-DYEUCBBWSA-N
• XLogP: 6.54
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144852534) is 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccc(C3CCC[C@H](NC(=O)C4CN(Cc5c(F)cc(Br)cc5F)c5ccccc5O4)[C@H]3O)cc2O1.

What is the InChIKey of 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is CWNBFJZADMJWQM-DYEUCBBWSA-N. The full InChI is InChI=1S/C44H43BrF2N6O5/c45-28-20-33(46)32(34(47)21-28)23-52-25-41(57-38-8-2-1-7-36(38)52)44(56)50-35-6-3-5-31(42(35)54)27-11-16-37-39(19-27)58-40(43(55)49-29-12-13-29)24-51(37)22-26-9-14-30(15-10-26)53-18-4-17-48-53/h1-2,4,7-11,14-21,29,31,35,40-42,54H,3,5-6,12-13,22-25H2,(H,49,55)(H,50,56)/t31?,35-,40?,41?,42-/m0/s1.

What are the key properties of 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 853.76 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3S)-3-[[4-[(4-bromo-2,6-difluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-hydroxycyclohexyl]-N-cyclopropyl-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144852534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).