N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

C26H25ClN4O3 — CID 42689342

IUPACN-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c1-17-6-9-22-24(14-17)34-23-16-20(33-2)7-8-21(23)25(29-22)30-10-12-31(13-11-30)26(32)28-19-5-3-4-18(27)15-19/h3-9,14-16H,10-13H2,1-2H3,(H,28,32)
InChIKeyLYAUVNGPSYCVCD-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.69
Rot. Bonds2

About N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 42689342) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
PubChem CID42689342
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC NameN-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c1-17-6-9-22-24(14-17)34-23-16-20(33-2)7-8-21(23)25(29-22)30-10-12-31(13-11-30)26(32)28-19-5-3-4-18(27)15-19/h3-9,14-16H,10-13H2,1-2H3,(H,28,32)
InChIKeyLYAUVNGPSYCVCD-UHFFFAOYSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42875929
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
N-(2,4-dimethoxyphenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42689370
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42875852
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688542
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 42689342) is N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The InChIKey is LYAUVNGPSYCVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-17-6-9-22-24(14-17)34-23-16-20(33-2)7-8-21(23)25(29-22)30-10-12-31(13-11-30)26(32)28-19-5-3-4-18(27)15-19/h3-9,14-16H,10-13H2,1-2H3,(H,28,32).
What are the key properties of N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 476.96 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42689342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).