(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone

C21H23ClN2O2 — CID 97198449

IUPAC(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C21H23ClN2O2/c22-19-7-8-20-18(12-19)14-24(10-11-26-20)21(25)16-5-3-15(4-6-16)17-2-1-9-23-13-17/h3-8,12,17,23H,1-2,9-11,13-14H2/t17-/m1/s1
InChIKeyITSUYIIQLBIMEG-QGZVFWFLSA-N
MW370.88 g/mol
LogP3.84
Rot. Bonds2

About (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone

(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone (PubChem CID 97198449) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
PubChem CID97198449
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C21H23ClN2O2/c22-19-7-8-20-18(12-19)14-24(10-11-26-20)21(25)16-5-3-15(4-6-16)17-2-1-9-23-13-17/h3-8,12,17,23H,1-2,9-11,13-14H2/t17-/m1/s1
InChIKeyITSUYIIQLBIMEG-QGZVFWFLSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[4-[(3R)-piperidin-3-yl]phenyl]methanone
CID 97198645
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
[4-(oxan-4-yl)piperazin-1-yl]-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97189193
(4,4-difluoropiperidin-1-yl)-(4-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654394
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166613267
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone
CID 42510330
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133067163
1-(4-piperidin-3-ylphenyl)ethanone
CID 83404173
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
CID 45240536

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
The IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone (CID 97198449) is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone.
What is the SMILES notation for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
The canonical SMILES for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone is O=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
The InChIKey is ITSUYIIQLBIMEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-19-7-8-20-18(12-19)14-24(10-11-26-20)21(25)16-5-3-15(4-6-16)17-2-1-9-23-13-17/h3-8,12,17,23H,1-2,9-11,13-14H2/t17-/m1/s1.
What are the key properties of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone?
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone has a molecular weight of 370.88 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone is sourced from PubChem (CID 97198449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).