N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

C25H23FN4O3 — CID 42689300

IUPACN-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN4O3/c1-32-19-10-11-20-23(16-19)33-22-5-3-2-4-21(22)28-24(20)29-12-14-30(15-13-29)25(31)27-18-8-6-17(26)7-9-18/h2-11,16H,12-15H2,1H3,(H,27,31)
InChIKeyYUICDVBIEQBHAV-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.87
Rot. Bonds2

About N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 42689300) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
PubChem CID42689300
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC NameN-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN4O3/c1-32-19-10-11-20-23(16-19)33-22-5-3-2-4-21(22)28-24(20)29-12-14-30(15-13-29)25(31)27-18-8-6-17(26)7-9-18/h2-11,16H,12-15H2,1H3,(H,27,31)
InChIKeyYUICDVBIEQBHAV-UHFFFAOYSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
N-(3,4-difluorophenyl)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42875929
N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689446
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
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
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 42689300) is N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The InChIKey is YUICDVBIEQBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-32-19-10-11-20-23(16-19)33-22-5-3-2-4-21(22)28-24(20)29-12-14-30(15-13-29)25(31)27-18-8-6-17(26)7-9-18/h2-11,16H,12-15H2,1H3,(H,27,31).
What are the key properties of N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42689300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).