3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide

C26H24ClN3O2 — CID 42685325

IUPAC3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide
SMILESCC1CCN(C2=Nc3ccccc3Oc3ccc(NC(=O)c4cccc(Cl)c4)cc32)CC1
InChIInChI=1S/C26H24ClN3O2/c1-17-11-13-30(14-12-17)25-21-16-20(28-26(31)18-5-4-6-19(27)15-18)9-10-23(21)32-24-8-3-2-7-22(24)29-25/h2-10,15-17H,11-14H2,1H3,(H,28,31)
InChIKeyNNEHMOCCMJMSHF-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.51
Rot. Bonds2

About 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide

3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide (PubChem CID 42685325) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide
PubChem CID42685325
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide
SMILESCC1CCN(C2=Nc3ccccc3Oc3ccc(NC(=O)c4cccc(Cl)c4)cc32)CC1
InChIInChI=1S/C26H24ClN3O2/c1-17-11-13-30(14-12-17)25-21-16-20(28-26(31)18-5-4-6-19(27)15-18)9-10-23(21)32-24-8-3-2-7-22(24)29-25/h2-10,15-17H,11-14H2,1H3,(H,28,31)
InChIKeyNNEHMOCCMJMSHF-UHFFFAOYSA-N
XLogP6.51
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 67175832
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 42685307
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024
6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870043
5-[(3-chlorobenzoyl)amino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3890028
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
5-[(3-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751462
3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4940435
5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid
CID 93070135
(3-chlorophenyl)-[2-(4-methylpiperidin-1-yl)-4,5-dihydroimidazol-1-yl]methanone
CID 53037832

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide?
The IUPAC name of 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide (CID 42685325) is 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide?
The canonical SMILES for 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide is CC1CCN(C2=Nc3ccccc3Oc3ccc(NC(=O)c4cccc(Cl)c4)cc32)CC1.
What is the InChIKey of 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide?
The InChIKey is NNEHMOCCMJMSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-17-11-13-30(14-12-17)25-21-16-20(28-26(31)18-5-4-6-19(27)15-18)9-10-23(21)32-24-8-3-2-7-22(24)29-25/h2-10,15-17H,11-14H2,1H3,(H,28,31).
What are the key properties of 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide?
3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide has a molecular weight of 445.95 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 42685325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).