(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H25BrN2O2 — CID 124841193

IUPAC(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C([C@@H]1C[C@@H]1c1ccc(Br)cc1)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C21H25BrN2O2/c22-15-4-1-13(2-5-15)17-11-18(17)21(26)23-10-9-19-14(12-23)3-8-20(25)24(19)16-6-7-16/h1-2,4-5,14,16-19H,3,6-12H2/t14-,17+,18+,19-/m0/s1
InChIKeyYZOYYNUALNCASF-PIKADFDJSA-N
MW417.35 g/mol
LogP3.55
Rot. Bonds3

About (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 124841193) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID124841193
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C([C@@H]1C[C@@H]1c1ccc(Br)cc1)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C21H25BrN2O2/c22-15-4-1-13(2-5-15)17-11-18(17)21(26)23-10-9-19-14(12-23)3-8-20(25)24(19)16-6-7-16/h1-2,4-5,14,16-19H,3,6-12H2/t14-,17+,18+,19-/m0/s1
InChIKeyYZOYYNUALNCASF-PIKADFDJSA-N
XLogP3.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 124841193) is (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C([C@@H]1C[C@@H]1c1ccc(Br)cc1)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1.
What is the InChIKey of (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YZOYYNUALNCASF-PIKADFDJSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c22-15-4-1-13(2-5-15)17-11-18(17)21(26)23-10-9-19-14(12-23)3-8-20(25)24(19)16-6-7-16/h1-2,4-5,14,16-19H,3,6-12H2/t14-,17+,18+,19-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 417.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 124841193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).