2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide

C32H29Cl2N3O4S — CID 67644727

IUPAC2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide
SMILESCOC1(OCCSc2ccncc2)CCCc2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C32H29Cl2N3O4S/c1-40-32(41-19-20-42-26-14-17-35-18-15-26)16-4-5-23-21-24(33)10-13-29(23)37(32)31(39)22-8-11-25(12-9-22)36-30(38)27-6-2-3-7-28(27)34/h2-3,6-15,17-18,21H,4-5,16,19-20H2,1H3,(H,36,38)
InChIKeyDUNSAUJGWPPKKB-UHFFFAOYSA-N
MW622.57 g/mol
LogP7.73
Rot. Bonds9

About 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide

2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide (PubChem CID 67644727) has the molecular formula C32H29Cl2N3O4S and a molecular weight of 622.57 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide
PubChem CID67644727
Molecular FormulaC32H29Cl2N3O4S
Molecular Weight622.57 g/mol
Exact Mass621.13
IUPAC Name2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide
SMILESCOC1(OCCSc2ccncc2)CCCc2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C32H29Cl2N3O4S/c1-40-32(41-19-20-42-26-14-17-35-18-15-26)16-4-5-23-21-24(33)10-13-29(23)37(32)31(39)22-8-11-25(12-9-22)36-30(38)27-6-2-3-7-28(27)34/h2-3,6-15,17-18,21H,4-5,16,19-20H2,1H3,(H,36,38)
InChIKeyDUNSAUJGWPPKKB-UHFFFAOYSA-N
XLogP7.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide (CID 67644727) is 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide is COC1(OCCSc2ccncc2)CCCc2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide?
The InChIKey is DUNSAUJGWPPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O4S/c1-40-32(41-19-20-42-26-14-17-35-18-15-26)16-4-5-23-21-24(33)10-13-29(23)37(32)31(39)22-8-11-25(12-9-22)36-30(38)27-6-2-3-7-28(27)34/h2-3,6-15,17-18,21H,4-5,16,19-20H2,1H3,(H,36,38).
What are the key properties of 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide?
2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 622.57 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 67644727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).