N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide

C28H22ClFN4O2 — CID 21469009

IUPACN-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3CCc4cnc(C)nc4-c4ccccc43)c(Cl)c2)c1
InChIInChI=1S/C28H22ClFN4O2/c1-16-11-19(13-20(30)12-16)27(35)33-21-7-8-22(24(29)14-21)28(36)34-10-9-18-15-31-17(2)32-26(18)23-5-3-4-6-25(23)34/h3-8,11-15H,9-10H2,1-2H3,(H,33,35)
InChIKeyXACWHXDLYRJOJD-UHFFFAOYSA-N
MW500.96 g/mol
LogP6.01
Rot. Bonds3

About N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide

N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide (PubChem CID 21469009) has the molecular formula C28H22ClFN4O2 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide
PubChem CID21469009
Molecular FormulaC28H22ClFN4O2
Molecular Weight500.96 g/mol
Exact Mass500.14
IUPAC NameN-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3CCc4cnc(C)nc4-c4ccccc43)c(Cl)c2)c1
InChIInChI=1S/C28H22ClFN4O2/c1-16-11-19(13-20(30)12-16)27(35)33-21-7-8-22(24(29)14-21)28(36)34-10-9-18-15-31-17(2)32-26(18)23-5-3-4-6-25(23)34/h3-8,11-15H,9-10H2,1-2H3,(H,33,35)
InChIKeyXACWHXDLYRJOJD-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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Related Compounds

N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
2-chloro-N-[3-chloro-4-(5,6-dihydrothieno[3,2-d][3]benzazepine-4-carbonyl)phenyl]-6-fluorobenzamide
CID 21469021
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
CID 139662254
2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide
CID 57232381
2,4-dichloro-N-[4-(4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)-3-methoxyphenyl]benzamide
CID 18924889
4-(2,3-dihydroindole-1-carbonyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109091330
2-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)pyridine-4-carboxamide
CID 109091604
N-(3-chloro-4-fluorophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidine-4-carboxamide
CID 112848658
N-[3-chloro-4-[(5Z)-5-[3-(dimethylamino)propylidene]-7-fluoro-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 18917335
N-(3-chloro-4-methylphenyl)-6-(2,3-dihydroindol-1-yl)pyridine-3-carboxamide
CID 109162396

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide (CID 21469009) is N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide is Cc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3CCc4cnc(C)nc4-c4ccccc43)c(Cl)c2)c1.
What is the InChIKey of N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide?
The InChIKey is XACWHXDLYRJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2/c1-16-11-19(13-20(30)12-16)27(35)33-21-7-8-22(24(29)14-21)28(36)34-10-9-18-15-31-17(2)32-26(18)23-5-3-4-6-25(23)34/h3-8,11-15H,9-10H2,1-2H3,(H,33,35).
What are the key properties of N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide?
N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide 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 N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide is sourced from PubChem (CID 21469009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).