9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C18H24N2O — CID 82249744

IUPAC9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCC(C)c1cccc2c1OCCCC2(C#N)N1CCCC1
InChIInChI=1S/C18H24N2O/c1-14(2)15-7-5-8-16-17(15)21-12-6-9-18(16,13-19)20-10-3-4-11-20/h5,7-8,14H,3-4,6,9-12H2,1-2H3
InChIKeyXCYWOKNGJWTLET-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.80
Rot. Bonds2

About 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82249744) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82249744
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCC(C)c1cccc2c1OCCCC2(C#N)N1CCCC1
InChIInChI=1S/C18H24N2O/c1-14(2)15-7-5-8-16-17(15)21-12-6-9-18(16,13-19)20-10-3-4-11-20/h5,7-8,14H,3-4,6,9-12H2,1-2H3
InChIKeyXCYWOKNGJWTLET-UHFFFAOYSA-N
XLogP3.80
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82249744) is 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is CC(C)c1cccc2c1OCCCC2(C#N)N1CCCC1.
What is the InChIKey of 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is XCYWOKNGJWTLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-14(2)15-7-5-8-16-17(15)21-12-6-9-18(16,13-19)20-10-3-4-11-20/h5,7-8,14H,3-4,6,9-12H2,1-2H3.
What are the key properties of 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82249744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).