(6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one

C16H20BrNO — CID 175665029

IUPAC(6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one
SMILESC=CCN1C(=O)CC[C@@]23C(Br)=CC[C@@H]2C[C@@H](C)C=C13
InChIInChI=1S/C16H20BrNO/c1-3-8-18-14-10-11(2)9-12-4-5-13(17)16(12,14)7-6-15(18)19/h3,5,10-12H,1,4,6-9H2,2H3/t11-,12-,16+/m1/s1
InChIKeyGCQKRDPFHPMSBC-HSMVNMDESA-N
MW322.25 g/mol
LogP4.00
Rot. Bonds2

About (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one

(6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one (PubChem CID 175665029) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one.

Molecular Properties

Compound Name(6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one
PubChem CID175665029
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one
SMILESC=CCN1C(=O)CC[C@@]23C(Br)=CC[C@@H]2C[C@@H](C)C=C13
InChIInChI=1S/C16H20BrNO/c1-3-8-18-14-10-11(2)9-12-4-5-13(17)16(12,14)7-6-15(18)19/h3,5,10-12H,1,4,6-9H2,2H3/t11-,12-,16+/m1/s1
InChIKeyGCQKRDPFHPMSBC-HSMVNMDESA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one?
The IUPAC name of (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one (CID 175665029) is (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one.
What is the SMILES notation for (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one?
The canonical SMILES for (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one is C=CCN1C(=O)CC[C@@]23C(Br)=CC[C@@H]2C[C@@H](C)C=C13.
What is the InChIKey of (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one?
The InChIKey is GCQKRDPFHPMSBC-HSMVNMDESA-N. The full InChI is InChI=1S/C16H20BrNO/c1-3-8-18-14-10-11(2)9-12-4-5-13(17)16(12,14)7-6-15(18)19/h3,5,10-12H,1,4,6-9H2,2H3/t11-,12-,16+/m1/s1.
What are the key properties of (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one?
(6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one has a molecular weight of 322.25 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS,10aR)-10-bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one is sourced from PubChem (CID 175665029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).