(2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C52H51F3N4O5 — CID 142598290

About (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

(2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 142598290) has the molecular formula C52H51F3N4O5 and a molecular weight of 869.00 g/mol. Its IUPAC name is (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 142598290
• Molecular Formula: C52H51F3N4O5
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.38
• IUPAC Name: (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: CC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)C4)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C52H51F3N4O5/c1-5-48(37-15-18-44(54)45(55)24-37)63-42-16-13-36(14-17-42)50-30-58(4)28-40-23-38-25-47(59(29-39(38)26-49(40)64-50)27-34-7-6-8-41(53)21-34)51(60)57-46(52(61)62)22-33-9-11-35(12-10-33)43-19-20-56-32(3)31(43)2/h6-21,23-24,26,46-48,50H,5,22,25,27-30H2,1-4H3,(H,57,60)(H,61,62)/t46-,47-,48+,50+/m0/s1
• InChIKey: NFMRJDKEIDPBFC-ZAIVVFBZSA-N
• XLogP: 9.62
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 142598290) is (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is CC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)C4)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is NFMRJDKEIDPBFC-ZAIVVFBZSA-N. The full InChI is InChI=1S/C52H51F3N4O5/c1-5-48(37-15-18-44(54)45(55)24-37)63-42-16-13-36(14-17-42)50-30-58(4)28-40-23-38-25-47(59(29-39(38)26-49(40)64-50)27-34-7-6-8-41(53)21-34)51(60)57-46(52(61)62)22-33-9-11-35(12-10-33)43-19-20-56-32(3)31(43)2/h6-21,23-24,26,46-48,50H,5,22,25,27-30H2,1-4H3,(H,57,60)(H,61,62)/t46-,47-,48+,50+/m0/s1.

What are the key properties of (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

(2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 869.00 g/mol, XLogP of 9.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,8S)-2-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 142598290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).