(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

C15H25NO — CID 11831401

IUPAC(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESC=CC[C@@]12CCCN1C(=O)CCC[C@@H]2C(C)C
InChIInChI=1S/C15H25NO/c1-4-9-15-10-6-11-16(15)14(17)8-5-7-13(15)12(2)3/h4,12-13H,1,5-11H2,2-3H3/t13-,15+/m1/s1
InChIKeyIGEXQISKQHOFAI-HIFRSBDPSA-N
MW235.37 g/mol
LogP3.38
Rot. Bonds3

About (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (PubChem CID 11831401) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
PubChem CID11831401
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESC=CC[C@@]12CCCN1C(=O)CCC[C@@H]2C(C)C
InChIInChI=1S/C15H25NO/c1-4-9-15-10-6-11-16(15)14(17)8-5-7-13(15)12(2)3/h4,12-13H,1,5-11H2,2-3H3/t13-,15+/m1/s1
InChIKeyIGEXQISKQHOFAI-HIFRSBDPSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (CID 11831401) is (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is C=CC[C@@]12CCCN1C(=O)CCC[C@@H]2C(C)C.
What is the InChIKey of (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The InChIKey is IGEXQISKQHOFAI-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-9-15-10-6-11-16(15)14(17)8-5-7-13(15)12(2)3/h4,12-13H,1,5-11H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
(9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one has a molecular weight of 235.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-9-propan-2-yl-9a-prop-2-enyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 11831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).