9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine

C30H23ClFN3 — CID 143137956

IUPAC9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
SMILESCC(=C1CC1)c1ccc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C30H23ClFN3/c1-18(21-10-11-21)20-8-6-19(7-9-20)14-28-33-16-22-17-34-30(25-4-2-3-5-27(25)32)26-15-23(31)12-13-24(26)29(22)35-28/h2-9,12-13,15-16H,10-11,14,17H2,1H3
InChIKeyVXAQEKYNBSFMQS-UHFFFAOYSA-N
MW479.99 g/mol
LogP7.45
Rot. Bonds4

About 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 143137956) has the molecular formula C30H23ClFN3 and a molecular weight of 479.99 g/mol. Its IUPAC name is 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID143137956
Molecular FormulaC30H23ClFN3
Molecular Weight479.99 g/mol
Exact Mass479.16
IUPAC Name9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
SMILESCC(=C1CC1)c1ccc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C30H23ClFN3/c1-18(21-10-11-21)20-8-6-19(7-9-20)14-28-33-16-22-17-34-30(25-4-2-3-5-27(25)32)26-15-23(31)12-13-24(26)29(22)35-28/h2-9,12-13,15-16H,10-11,14,17H2,1H3
InChIKeyVXAQEKYNBSFMQS-UHFFFAOYSA-N
XLogP7.45
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine (CID 143137956) is 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine is CC(=C1CC1)c1ccc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1.
What is the InChIKey of 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is VXAQEKYNBSFMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN3/c1-18(21-10-11-21)20-8-6-19(7-9-20)14-28-33-16-22-17-34-30(25-4-2-3-5-27(25)32)26-15-23(31)12-13-24(26)29(22)35-28/h2-9,12-13,15-16H,10-11,14,17H2,1H3.
What are the key properties of 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 479.99 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[[4-(1-cyclopropylideneethyl)phenyl]methyl]-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 143137956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).