4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C28H25FN4O — CID 59586397

IUPAC4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCc1nc2ccc(-c3ccc4c(c3)CN(c3ccnc5c(F)cccc35)CCO4)cc2[nH]1
InChIInChI=1S/C28H25FN4O/c1-2-4-27-31-23-9-7-19(16-24(23)32-27)18-8-10-26-20(15-18)17-33(13-14-34-26)25-11-12-30-28-21(25)5-3-6-22(28)29/h3,5-12,15-16H,2,4,13-14,17H2,1H3,(H,31,32)
InChIKeyJXKWUXNTTSIHCG-UHFFFAOYSA-N
MW452.53 g/mol
LogP6.27
Rot. Bonds4

About 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586397) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586397
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCc1nc2ccc(-c3ccc4c(c3)CN(c3ccnc5c(F)cccc35)CCO4)cc2[nH]1
InChIInChI=1S/C28H25FN4O/c1-2-4-27-31-23-9-7-19(16-24(23)32-27)18-8-10-26-20(15-18)17-33(13-14-34-26)25-11-12-30-28-21(25)5-3-6-22(28)29/h3,5-12,15-16H,2,4,13-14,17H2,1H3,(H,31,32)
InChIKeyJXKWUXNTTSIHCG-UHFFFAOYSA-N
XLogP6.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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

Launch Full Analysis

Related Compounds

2-Aminobenzimidazole, 12
CID 17755723
8-[(5-methoxy-2-methylphenyl)amino]-2-{[2-(morpholin-4-yl)ethyl]amino}-3H-imidazo[4,5-g]quinoline-7-carbonitrile
CID 5330118
2,3-Pyridinediamine, N3-[[5-(1H-indol-6-yl)-2-(phenylmethoxy)phenyl]methyl]-
CID 11517373
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
N~3~-[5-(1H-Indol-6-YL)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine
CID 11633167
5-{2-[4-(3H-Benzimidazol-4-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline
CID 10150796
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
2-(4-(2-(2-fluoro-6-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487323
2-(4-(2-(4-fluoro-2-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487347
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
3-(1H-indol-5-yl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179289
Benzeneethanamine, 4-[8-[2-(4-methoxyphenyl)ethynyl]-1H-imidazo[4,5-c]quinolin-1-yl]-
CID 11258617

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586397) is 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CCCc1nc2ccc(-c3ccc4c(c3)CN(c3ccnc5c(F)cccc35)CCO4)cc2[nH]1.
What is the InChIKey of 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JXKWUXNTTSIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-2-4-27-31-23-9-7-19(16-24(23)32-27)18-8-10-26-20(15-18)17-33(13-14-34-26)25-11-12-30-28-21(25)5-3-6-22(28)29/h3,5-12,15-16H,2,4,13-14,17H2,1H3,(H,31,32).
What are the key properties of 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 452.53 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoroquinolin-4-yl)-7-(2-propyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).