(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide

C27H27FN4O2 — CID 93006967

IUPAC(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Nc3cccc(F)c3)[C@H](C)C1)=N2
InChIInChI=1S/C27H27FN4O2/c1-17-8-10-24-22(13-17)26(30-23-9-7-18(2)14-25(23)34-24)31-11-12-32(19(3)16-31)27(33)29-21-6-4-5-20(28)15-21/h4-10,13-15,19H,11-12,16H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyKKZOBCPEIHYEMF-LJQANCHMSA-N
MW458.54 g/mol
LogP5.86
Rot. Bonds1

About (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide

(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 93006967) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID93006967
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Nc3cccc(F)c3)[C@H](C)C1)=N2
InChIInChI=1S/C27H27FN4O2/c1-17-8-10-24-22(13-17)26(30-23-9-7-18(2)14-25(23)34-24)31-11-12-32(19(3)16-31)27(33)29-21-6-4-5-20(28)15-21/h4-10,13-15,19H,11-12,16H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyKKZOBCPEIHYEMF-LJQANCHMSA-N
XLogP5.86
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 93006762
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
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
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689627
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42689083
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide (CID 93006967) is (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide is Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)Nc3cccc(F)c3)[C@H](C)C1)=N2.
What is the InChIKey of (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is KKZOBCPEIHYEMF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-17-8-10-24-22(13-17)26(30-23-9-7-18(2)14-25(23)34-24)31-11-12-32(19(3)16-31)27(33)29-21-6-4-5-20(28)15-21/h4-10,13-15,19H,11-12,16H2,1-3H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide?
(2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93006967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).