9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C17H23N3O — CID 82249833

IUPAC9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCc1cccc2c1OCCCC2(C#N)N1CCN(C)CC1
InChIInChI=1S/C17H23N3O/c1-14-5-3-6-15-16(14)21-12-4-7-17(15,13-18)20-10-8-19(2)9-11-20/h3,5-6H,4,7-12H2,1-2H3
InChIKeyGGLKTJAMKUXOHR-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.13
Rot. Bonds1

About 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82249833) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82249833
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCc1cccc2c1OCCCC2(C#N)N1CCN(C)CC1
InChIInChI=1S/C17H23N3O/c1-14-5-3-6-15-16(14)21-12-4-7-17(15,13-18)20-10-8-19(2)9-11-20/h3,5-6H,4,7-12H2,1-2H3
InChIKeyGGLKTJAMKUXOHR-UHFFFAOYSA-N
XLogP2.13
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249744
9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82248577
9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247678
[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine
CID 82251173
7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247503
1-morpholin-4-yl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43802963
(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82241430
8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247937
4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine
CID 83009870
3-(3,4-dihydro-2H-chromen-8-yl)-1-methylpyrrolidin-3-ol
CID 114743211
5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247700
3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
CID 104524680

Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82249833) is 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is Cc1cccc2c1OCCCC2(C#N)N1CCN(C)CC1.
What is the InChIKey of 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is GGLKTJAMKUXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14-5-3-6-15-16(14)21-12-4-7-17(15,13-18)20-10-8-19(2)9-11-20/h3,5-6H,4,7-12H2,1-2H3.
What are the key properties of 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82249833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).