11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine

C36H29N3 — CID 130353354

IUPAC11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1cc(N2c3ccccc3CCc3ccccc32)c(C)cc1-c1ccc(-c2ccnc3cccnc23)cc1
InChIInChI=1S/C36H29N3/c1-24-23-35(39-33-11-5-3-8-28(33)17-18-29-9-4-6-12-34(29)39)25(2)22-31(24)27-15-13-26(14-16-27)30-19-21-37-32-10-7-20-38-36(30)32/h3-16,19-23H,17-18H2,1-2H3
InChIKeyMUAGMAFQWBBGBP-UHFFFAOYSA-N
MW503.65 g/mol
LogP9.15
Rot. Bonds3

About 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine

11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 130353354) has the molecular formula C36H29N3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID130353354
Molecular FormulaC36H29N3
Molecular Weight503.65 g/mol
Exact Mass503.24
IUPAC Name11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1cc(N2c3ccccc3CCc3ccccc32)c(C)cc1-c1ccc(-c2ccnc3cccnc23)cc1
InChIInChI=1S/C36H29N3/c1-24-23-35(39-33-11-5-3-8-28(33)17-18-29-9-4-6-12-34(29)39)25(2)22-31(24)27-15-13-26(14-16-27)30-19-21-37-32-10-7-20-38-36(30)32/h3-16,19-23H,17-18H2,1-2H3
InChIKeyMUAGMAFQWBBGBP-UHFFFAOYSA-N
XLogP9.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine (CID 130353354) is 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine is Cc1cc(N2c3ccccc3CCc3ccccc32)c(C)cc1-c1ccc(-c2ccnc3cccnc23)cc1.
What is the InChIKey of 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is MUAGMAFQWBBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3/c1-24-23-35(39-33-11-5-3-8-28(33)17-18-29-9-4-6-12-34(29)39)25(2)22-31(24)27-15-13-26(14-16-27)30-19-21-37-32-10-7-20-38-36(30)32/h3-16,19-23H,17-18H2,1-2H3.
What are the key properties of 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 503.65 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 130353354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).