N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

C24H30N4O2 — CID 42689220

IUPACN-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCc1ccc2c(c1)Oc1ccccc1C(N1CCN(C(=O)NC(C)(C)C)C(C)C1)=N2
InChIInChI=1S/C24H30N4O2/c1-16-10-11-19-21(14-16)30-20-9-7-6-8-18(20)22(25-19)27-12-13-28(17(2)15-27)23(29)26-24(3,4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H,26,29)
InChIKeyHJEXNYNXHMVVFW-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.69
Rot. Bonds

About N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide

N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (PubChem CID 42689220) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
PubChem CID42689220
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
SMILESCc1ccc2c(c1)Oc1ccccc1C(N1CCN(C(=O)NC(C)(C)C)C(C)C1)=N2
InChIInChI=1S/C24H30N4O2/c1-16-10-11-19-21(14-16)30-20-9-7-6-8-18(20)22(25-19)27-12-13-28(17(2)15-27)23(29)26-24(3,4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H,26,29)
InChIKeyHJEXNYNXHMVVFW-UHFFFAOYSA-N
XLogP4.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
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
(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-phenylethanone
CID 93006734
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 93006762
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42689083
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide (CID 42689220) is N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is Cc1ccc2c(c1)Oc1ccccc1C(N1CCN(C(=O)NC(C)(C)C)C(C)C1)=N2.
What is the InChIKey of N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
The InChIKey is HJEXNYNXHMVVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-10-11-19-21(14-16)30-20-9-7-6-8-18(20)22(25-19)27-12-13-28(17(2)15-27)23(29)26-24(3,4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H,26,29).
What are the key properties of N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide?
N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42689220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).