methyl (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]propanoate

C53H53F3N4O5 — CID 142598283

About methyl (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]propanoate

methyl (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]propanoate (PubChem CID 142598283) has the molecular formula C53H53F3N4O5 and a molecular weight of 883.02 g/mol. Its IUPAC name is methyl (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]propanoate.

Molecular Properties

• Compound Name: methyl (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]propanoate
• PubChem CID: 142598283
• Molecular Formula: C53H53F3N4O5
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.40
• IUPAC Name: methyl (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]propanoate
• 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)OC)C4)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C53H53F3N4O5/c1-6-49(38-16-19-45(55)46(56)25-38)64-43-17-14-37(15-18-43)51-31-59(4)29-41-24-39-26-48(60(30-40(39)27-50(41)65-51)28-35-8-7-9-42(54)22-35)52(61)58-47(53(62)63-5)23-34-10-12-36(13-11-34)44-20-21-57-33(3)32(44)2/h7-22,24-25,27,47-49,51H,6,23,26,28-31H2,1-5H3,(H,58,61)/t47-,48-,49+,51+/m0/s1
• InChIKey: TZTHJOOYULGTMI-AAYMOYLUSA-N
• XLogP: 9.71
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (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]propanoate?

The IUPAC name of methyl (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]propanoate (CID 142598283) is methyl (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]propanoate.

What is the SMILES notation for methyl (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]propanoate?

The canonical SMILES for methyl (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]propanoate 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)OC)C4)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of methyl (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]propanoate?

The InChIKey is TZTHJOOYULGTMI-AAYMOYLUSA-N. The full InChI is InChI=1S/C53H53F3N4O5/c1-6-49(38-16-19-45(55)46(56)25-38)64-43-17-14-37(15-18-43)51-31-59(4)29-41-24-39-26-48(60(30-40(39)27-50(41)65-51)28-35-8-7-9-42(54)22-35)52(61)58-47(53(62)63-5)23-34-10-12-36(13-11-34)44-20-21-57-33(3)32(44)2/h7-22,24-25,27,47-49,51H,6,23,26,28-31H2,1-5H3,(H,58,61)/t47-,48-,49+,51+/m0/s1.

What are the key properties of methyl (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]propanoate?

methyl (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]propanoate has a molecular weight of 883.02 g/mol, XLogP of 9.71, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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]propanoate is sourced from PubChem (CID 142598283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).