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

C26H24F2N4O3 — CID 42875929

IUPACN-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H24F2N4O3/c1-16-3-8-22-24(13-16)35-23-15-18(34-2)5-6-19(23)25(30-22)31-9-11-32(12-10-31)26(33)29-17-4-7-20(27)21(28)14-17/h3-8,13-15H,9-12H2,1-2H3,(H,29,33)
InChIKeyFJFGDVXYITWWRV-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.32
Rot. Bonds2

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

N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 42875929) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
PubChem CID42875929
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC NameN-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H24F2N4O3/c1-16-3-8-22-24(13-16)35-23-15-18(34-2)5-6-19(23)25(30-22)31-9-11-32(12-10-31)26(33)29-17-4-7-20(27)21(28)14-17/h3-8,13-15H,9-12H2,1-2H3,(H,29,33)
InChIKeyFJFGDVXYITWWRV-UHFFFAOYSA-N
XLogP5.32
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689342
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
N-(2,4-dimethoxyphenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42689370
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688542
[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
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42689674

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 42875929) is N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The InChIKey is FJFGDVXYITWWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-16-3-8-22-24(13-16)35-23-15-18(34-2)5-6-19(23)25(30-22)31-9-11-32(12-10-31)26(33)29-17-4-7-20(27)21(28)14-17/h3-8,13-15H,9-12H2,1-2H3,(H,29,33).
What are the key properties of N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42875929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).