(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone

C22H26ClN3O2 — CID 90350126

IUPAC(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(CO)ccn2)CC1)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C22H26ClN3O2/c23-19-4-5-20-18(14-19)3-1-2-10-26(20)22(28)17-7-11-25(12-8-17)21-13-16(15-27)6-9-24-21/h4-6,9,13-14,17,27H,1-3,7-8,10-12,15H2
InChIKeyQVDBKUMIZQXZLN-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.81
Rot. Bonds3

About (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 90350126) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID90350126
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(CO)ccn2)CC1)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C22H26ClN3O2/c23-19-4-5-20-18(14-19)3-1-2-10-26(20)22(28)17-7-11-25(12-8-17)21-13-16(15-27)6-9-24-21/h4-6,9,13-14,17,27H,1-3,7-8,10-12,15H2
InChIKeyQVDBKUMIZQXZLN-UHFFFAOYSA-N
XLogP3.81
TPSA56.67 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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90349853
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90350079
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 118602693
[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 38982023
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methanone
CID 90350176
[6-(2-chloroethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82260536
(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclopropane]-1-yl)-(1-pyridin-2-ylpiperidin-4-yl)methanone
CID 90349868
(6-chloro-3,4-dihydro-2H-quinoxalin-1-yl)-(1-pyridin-2-ylpiperidin-4-yl)methanone
CID 162652318
2-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 172891744
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone
CID 144685980
[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82259205
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(1H-indole-3-carbonyl)piperidin-4-yl]methanone
CID 90350036

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 90350126) is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(CO)ccn2)CC1)N1CCCCc2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is QVDBKUMIZQXZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-19-4-5-20-18(14-19)3-1-2-10-26(20)22(28)17-7-11-25(12-8-17)21-13-16(15-27)6-9-24-21/h4-6,9,13-14,17,27H,1-3,7-8,10-12,15H2.
What are the key properties of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone?
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 399.92 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 90350126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).