(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C35H37Cl2N5O4 — CID 170697801

About (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697801) has the molecular formula C35H37Cl2N5O4 and a molecular weight of 662.62 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697801
• Molecular Formula: C35H37Cl2N5O4
• Molecular Weight: 662.62 g/mol
• Exact Mass: 661.22
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)OCCN(C[C@@H](C)O)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H37Cl2N5O4/c1-21(43)19-42-14-15-46-30-16-22(6-7-24(30)20-42)34-33(37)27(12-13-39-34)26-4-3-5-28(32(26)36)29-10-8-23(35(41-29)45-2)17-38-18-25-9-11-31(44)40-25/h3-8,10,12-13,16,21,25,38,43H,9,11,14-15,17-20H2,1-2H3,(H,40,44)/t21-,25+/m1/s1
• InChIKey: GCMFJWMVUWPZGK-BWKNWUBXSA-N
• XLogP: 5.74
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697801) is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)OCCN(C[C@@H](C)O)C5)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is GCMFJWMVUWPZGK-BWKNWUBXSA-N. The full InChI is InChI=1S/C35H37Cl2N5O4/c1-21(43)19-42-14-15-46-30-16-22(6-7-24(30)20-42)34-33(37)27(12-13-39-34)26-4-3-5-28(32(26)36)29-10-8-23(35(41-29)45-2)17-38-18-25-9-11-31(44)40-25/h3-8,10,12-13,16,21,25,38,43H,9,11,14-15,17-20H2,1-2H3,(H,40,44)/t21-,25+/m1/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 662.62 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).