N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide

C27H27FN4O3 — CID 42875966

IUPACN-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCCN(C(=O)Nc3cccc(F)c3)CC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C27H27FN4O3/c1-18-7-9-23-25(15-18)35-24-10-8-21(34-2)17-22(24)26(30-23)31-11-4-12-32(14-13-31)27(33)29-20-6-3-5-19(28)16-20/h3,5-10,15-17H,4,11-14H2,1-2H3,(H,29,33)
InChIKeyXLAYBAIYDAOVBY-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.57
Rot. Bonds2

About N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide

N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide (PubChem CID 42875966) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
PubChem CID42875966
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCCN(C(=O)Nc3cccc(F)c3)CC1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C27H27FN4O3/c1-18-7-9-23-25(15-18)35-24-10-8-21(34-2)17-22(24)26(30-23)31-11-4-12-32(14-13-31)27(33)29-20-6-3-5-19(28)16-20/h3,5-10,15-17H,4,11-14H2,1-2H3,(H,29,33)
InChIKeyXLAYBAIYDAOVBY-UHFFFAOYSA-N
XLogP5.57
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440
N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689342
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42875929
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
N-(2,4-dimethoxyphenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42689370
(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 93006967
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide (CID 42875966) is N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide is COc1ccc2c(c1)C(N1CCCN(C(=O)Nc3cccc(F)c3)CC1)=Nc1ccc(C)cc1O2.
What is the InChIKey of N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is XLAYBAIYDAOVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-18-7-9-23-25(15-18)35-24-10-8-21(34-2)17-22(24)26(30-23)31-11-4-12-32(14-13-31)27(33)29-20-6-3-5-19(28)16-20/h3,5-10,15-17H,4,11-14H2,1-2H3,(H,29,33).
What are the key properties of N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide?
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42875966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).