8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile

C31H25ClN2O2 — CID 44604408

IUPAC8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(C#N)c(N3CCCc4ccccc43)cc(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C31H25ClN2O2/c1-35-23-12-13-30-26(17-23)31-24(14-16-36-30)25(20-8-10-22(32)11-9-20)18-29(27(31)19-33)34-15-4-6-21-5-2-3-7-28(21)34/h2-3,5,7-13,17-18H,4,6,14-16H2,1H3
InChIKeyDVFDBEIBBNRNLN-UHFFFAOYSA-N
MW493.01 g/mol
LogP7.57
Rot. Bonds3

About 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile

8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile (PubChem CID 44604408) has the molecular formula C31H25ClN2O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile.

Molecular Properties

Compound Name8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
PubChem CID44604408
Molecular FormulaC31H25ClN2O2
Molecular Weight493.01 g/mol
Exact Mass492.16
IUPAC Name8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(C#N)c(N3CCCc4ccccc43)cc(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C31H25ClN2O2/c1-35-23-12-13-30-26(17-23)31-24(14-16-36-30)25(20-8-10-22(32)11-9-20)18-29(27(31)19-33)34-15-4-6-21-5-2-3-7-28(21)34/h2-3,5,7-13,17-18H,4,6,14-16H2,1H3
InChIKeyDVFDBEIBBNRNLN-UHFFFAOYSA-N
XLogP7.57
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The IUPAC name of 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile (CID 44604408) is 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile.
What is the SMILES notation for 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The canonical SMILES for 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile is COc1ccc2c(c1)-c1c(C#N)c(N3CCCc4ccccc43)cc(-c3ccc(Cl)cc3)c1CCO2.
What is the InChIKey of 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The InChIKey is DVFDBEIBBNRNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O2/c1-35-23-12-13-30-26(17-23)31-24(14-16-36-30)25(20-8-10-22(32)11-9-20)18-29(27(31)19-33)34-15-4-6-21-5-2-3-7-28(21)34/h2-3,5,7-13,17-18H,4,6,14-16H2,1H3.
What are the key properties of 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile has a molecular weight of 493.01 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile is sourced from PubChem (CID 44604408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).