2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C30H33ClN2O3 — CID 66759173

About 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 66759173) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
• PubChem CID: 66759173
• Molecular Formula: C30H33ClN2O3
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
• SMILES: CC(C)(O)c1ccc2c(c1)C(=CCCN1CC[C@H](OCc3ccc(Cl)cc3)C1)c1cccnc1CO2
• InChI: InChI=1S/C30H33ClN2O3/c1-30(2,34)22-9-12-29-27(17-22)25(26-5-3-14-32-28(26)20-36-29)6-4-15-33-16-13-24(18-33)35-19-21-7-10-23(31)11-8-21/h3,5-12,14,17,24,34H,4,13,15-16,18-20H2,1-2H3/t24-/m0/s1
• InChIKey: TUVIVOLMVHBDQP-DEOSSOPVSA-N
• XLogP: 5.97
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

The IUPAC name of 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 66759173) is 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

What is the SMILES notation for 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

The canonical SMILES for 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC(C)(O)c1ccc2c(c1)C(=CCCN1CC[C@H](OCc3ccc(Cl)cc3)C1)c1cccnc1CO2.

What is the InChIKey of 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

The InChIKey is TUVIVOLMVHBDQP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-30(2,34)22-9-12-29-27(17-22)25(26-5-3-14-32-28(26)20-36-29)6-4-15-33-16-13-24(18-33)35-19-21-7-10-23(31)11-8-21/h3,5-12,14,17,24,34H,4,13,15-16,18-20H2,1-2H3/t24-/m0/s1.

What are the key properties of 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 505.06 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[3-[(3S)-3-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 66759173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).