[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C22H26ClN3O2 — CID 133435732

IUPAC[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(NC3CCCOc4cc(Cl)ccc43)nc2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-15-8-10-26(11-9-15)22(27)16-4-7-21(24-14-16)25-19-3-2-12-28-20-13-17(23)5-6-18(19)20/h4-7,13-15,19H,2-3,8-12H2,1H3,(H,24,25)
InChIKeyXJEHZSNDZPWEKV-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.93
Rot. Bonds3

About [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 133435732) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID133435732
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(NC3CCCOc4cc(Cl)ccc43)nc2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-15-8-10-26(11-9-15)22(27)16-4-7-21(24-14-16)25-19-3-2-12-28-20-13-17(23)5-6-18(19)20/h4-7,13-15,19H,2-3,8-12H2,1H3,(H,24,25)
InChIKeyXJEHZSNDZPWEKV-UHFFFAOYSA-N
XLogP4.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone 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

[4-(3-chlorophenyl)piperazin-1-yl]-[6-(cyclopentylamino)-3-pyridinyl]methanone
CID 109152186
[6-(2-chloro-4,6-dimethylanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152635
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
CID 133435737
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166199345
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
[6-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133376286
[6-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133332166
[6-[(1-hydroxycyclobutyl)methylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133329812
[6-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133459128
[6-(3,4-dimethoxyanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152644
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
[6-(4-chloroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441202

Frequently Asked Questions

What is the IUPAC name of [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 133435732) is [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(NC3CCCOc4cc(Cl)ccc43)nc2)CC1.
What is the InChIKey of [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XJEHZSNDZPWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-15-8-10-26(11-9-15)22(27)16-4-7-21(24-14-16)25-19-3-2-12-28-20-13-17(23)5-6-18(19)20/h4-7,13-15,19H,2-3,8-12H2,1H3,(H,24,25).
What are the key properties of [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 399.92 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 133435732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).