(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone

C27H25F2N3O2 — CID 93006762

IUPAC(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3cc(F)cc(F)c3)[C@@H](C)C1)=N2
InChIInChI=1S/C27H25F2N3O2/c1-16-5-7-24-22(10-16)26(30-23-6-4-17(2)11-25(23)34-24)31-8-9-32(18(3)15-31)27(33)19-12-20(28)14-21(29)13-19/h4-7,10-14,18H,8-9,15H2,1-3H3/t18-/m0/s1
InChIKeyZEFFULBYPPZYGP-SFHVURJKSA-N
MW461.51 g/mol
LogP5.61
Rot. Bonds1

About (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone

(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone (PubChem CID 93006762) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
PubChem CID93006762
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Name(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3cc(F)cc(F)c3)[C@@H](C)C1)=N2
InChIInChI=1S/C27H25F2N3O2/c1-16-5-7-24-22(10-16)26(30-23-6-4-17(2)11-25(23)34-24)31-8-9-32(18(3)15-31)27(33)19-12-20(28)14-21(29)13-19/h4-7,10-14,18H,8-9,15H2,1-3H3/t18-/m0/s1
InChIKeyZEFFULBYPPZYGP-SFHVURJKSA-N
XLogP5.61
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 93006967
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42689083
2-methoxy-1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 93006602
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688340
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689220
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone (CID 93006762) is (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3cc(F)cc(F)c3)[C@@H](C)C1)=N2.
What is the InChIKey of (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is ZEFFULBYPPZYGP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-16-5-7-24-22(10-16)26(30-23-6-4-17(2)11-25(23)34-24)31-8-9-32(18(3)15-31)27(33)19-12-20(28)14-21(29)13-19/h4-7,10-14,18H,8-9,15H2,1-3H3/t18-/m0/s1.
What are the key properties of (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 461.51 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 93006762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).