(3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol

C37H36ClFN4O3 — CID 155311458

IUPAC(3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol
SMILES[H]/N=C(/Cc1c(F)cc(-c2cccc(-c3cccc(Nc4nccc5c4N=CC=CC5)c3C)c2Cl)cc1OC)C[C@H]1CCOC[C@H]1O
InChIInChI=1S/C37H36ClFN4O3/c1-22-27(8-6-11-32(22)43-37-36-23(12-15-42-37)7-3-4-14-41-36)29-10-5-9-28(35(29)38)25-18-31(39)30(34(19-25)45-2)20-26(40)17-24-13-16-46-21-33(24)44/h3-6,8-12,14-15,18-19,24,33,40,44H,7,13,16-17,20-21H2,1-2H3,(H,42,43)/b40-26+/t24-,33-/m1/s1
InChIKeyGNJUCMUCDZCPKF-VMTVGPHJSA-N
MW639.17 g/mol
LogP8.43
Rot. Bonds9

About (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol

(3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol (PubChem CID 155311458) has the molecular formula C37H36ClFN4O3 and a molecular weight of 639.17 g/mol. Its IUPAC name is (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol
PubChem CID155311458
Molecular FormulaC37H36ClFN4O3
Molecular Weight639.17 g/mol
Exact Mass638.25
IUPAC Name(3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol
SMILES[H]/N=C(/Cc1c(F)cc(-c2cccc(-c3cccc(Nc4nccc5c4N=CC=CC5)c3C)c2Cl)cc1OC)C[C@H]1CCOC[C@H]1O
InChIInChI=1S/C37H36ClFN4O3/c1-22-27(8-6-11-32(22)43-37-36-23(12-15-42-37)7-3-4-14-41-36)29-10-5-9-28(35(29)38)25-18-31(39)30(34(19-25)45-2)20-26(40)17-24-13-16-46-21-33(24)44/h3-6,8-12,14-15,18-19,24,33,40,44H,7,13,16-17,20-21H2,1-2H3,(H,42,43)/b40-26+/t24-,33-/m1/s1
InChIKeyGNJUCMUCDZCPKF-VMTVGPHJSA-N
XLogP8.43
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol?
The IUPAC name of (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol (CID 155311458) is (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol.
What is the SMILES notation for (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol?
The canonical SMILES for (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol is [H]/N=C(/Cc1c(F)cc(-c2cccc(-c3cccc(Nc4nccc5c4N=CC=CC5)c3C)c2Cl)cc1OC)C[C@H]1CCOC[C@H]1O.
What is the InChIKey of (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol?
The InChIKey is GNJUCMUCDZCPKF-VMTVGPHJSA-N. The full InChI is InChI=1S/C37H36ClFN4O3/c1-22-27(8-6-11-32(22)43-37-36-23(12-15-42-37)7-3-4-14-41-36)29-10-5-9-28(35(29)38)25-18-31(39)30(34(19-25)45-2)20-26(40)17-24-13-16-46-21-33(24)44/h3-6,8-12,14-15,18-19,24,33,40,44H,7,13,16-17,20-21H2,1-2H3,(H,42,43)/b40-26+/t24-,33-/m1/s1.
What are the key properties of (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol?
(3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol has a molecular weight of 639.17 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-[4-[2-chloro-3-[2-methyl-3-(5H-pyrido[3,4-b]azepin-9-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]-2-iminopropyl]oxan-3-ol is sourced from PubChem (CID 155311458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).