2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide

C28H22ClFN4O2 — CID 21476230

IUPAC2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide
SMILESCc1ncc2c(n1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccc(F)cc3Cl)c(C)c1)CC2
InChIInChI=1S/C28H22ClFN4O2/c1-16-13-18(7-10-24(16)33-27(35)21-9-8-20(30)14-23(21)29)28(36)34-12-11-19-15-31-17(2)32-26(19)22-5-3-4-6-25(22)34/h3-10,13-15H,11-12H2,1-2H3,(H,33,35)
InChIKeyGCGAZWZAGRGORJ-UHFFFAOYSA-N
MW500.96 g/mol
LogP6.01
Rot. Bonds3

About 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide

2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide (PubChem CID 21476230) has the molecular formula C28H22ClFN4O2 and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide
PubChem CID21476230
Molecular FormulaC28H22ClFN4O2
Molecular Weight500.96 g/mol
Exact Mass500.14
IUPAC Name2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide
SMILESCc1ncc2c(n1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccc(F)cc3Cl)c(C)c1)CC2
InChIInChI=1S/C28H22ClFN4O2/c1-16-13-18(7-10-24(16)33-27(35)21-9-8-20(30)14-23(21)29)28(36)34-12-11-19-15-31-17(2)32-26(19)22-5-3-4-6-25(22)34/h3-10,13-15H,11-12H2,1-2H3,(H,33,35)
InChIKeyGCGAZWZAGRGORJ-UHFFFAOYSA-N
XLogP6.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide (CID 21476230) is 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide is Cc1ncc2c(n1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccc(F)cc3Cl)c(C)c1)CC2.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide?
The InChIKey is GCGAZWZAGRGORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2/c1-16-13-18(7-10-24(16)33-27(35)21-9-8-20(30)14-23(21)29)28(36)34-12-11-19-15-31-17(2)32-26(19)22-5-3-4-6-25(22)34/h3-10,13-15H,11-12H2,1-2H3,(H,33,35).
What are the key properties of 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide?
2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide has a molecular weight of 500.96 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-methyl-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]benzamide is sourced from PubChem (CID 21476230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).