(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C16H22N2O — CID 55164845

IUPAC(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC1(C(=O)N2CCCc3ccccc3C2)CCNC1
InChIInChI=1S/C16H22N2O/c1-16(8-9-17-12-16)15(19)18-10-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,17H,4,7-12H2,1H3
InChIKeyNCDLOAYCSOAOBS-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.96
Rot. Bonds1

About (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 55164845) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID55164845
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC1(C(=O)N2CCCc3ccccc3C2)CCNC1
InChIInChI=1S/C16H22N2O/c1-16(8-9-17-12-16)15(19)18-10-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,17H,4,7-12H2,1H3
InChIKeyNCDLOAYCSOAOBS-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 55164845) is (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is CC1(C(=O)N2CCCc3ccccc3C2)CCNC1.
What is the InChIKey of (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is NCDLOAYCSOAOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(8-9-17-12-16)15(19)18-10-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,17H,4,7-12H2,1H3.
What are the key properties of (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 258.36 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 55164845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).