(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one

C25H25N3O — CID 7006238

IUPAC(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
SMILESO=C1C[C@@H](c2ccccc2)C=C2Nc3nc4ccccc4n3C3(CCCCC3)[C@H]12
InChIInChI=1S/C25H25N3O/c29-22-16-18(17-9-3-1-4-10-17)15-20-23(22)25(13-7-2-8-14-25)28-21-12-6-5-11-19(21)26-24(28)27-20/h1,3-6,9-12,15,18,23H,2,7-8,13-14,16H2,(H,26,27)/t18-,23-/m0/s1
InChIKeyJNRHHUJKNFVHRQ-MBSDFSHPSA-N
MW383.50 g/mol
LogP5.38
Rot. Bonds1

About (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one

(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one (PubChem CID 7006238) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
PubChem CID7006238
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
SMILESO=C1C[C@@H](c2ccccc2)C=C2Nc3nc4ccccc4n3C3(CCCCC3)[C@H]12
InChIInChI=1S/C25H25N3O/c29-22-16-18(17-9-3-1-4-10-17)15-20-23(22)25(13-7-2-8-14-25)28-21-12-6-5-11-19(21)26-24(28)27-20/h1,3-6,9-12,15,18,23H,2,7-8,13-14,16H2,(H,26,27)/t18-,23-/m0/s1
InChIKeyJNRHHUJKNFVHRQ-MBSDFSHPSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
The IUPAC name of (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one (CID 7006238) is (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one.
What is the SMILES notation for (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
The canonical SMILES for (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one is O=C1C[C@@H](c2ccccc2)C=C2Nc3nc4ccccc4n3C3(CCCCC3)[C@H]12.
What is the InChIKey of (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
The InChIKey is JNRHHUJKNFVHRQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H25N3O/c29-22-16-18(17-9-3-1-4-10-17)15-20-23(22)25(13-7-2-8-14-25)28-21-12-6-5-11-19(21)26-24(28)27-20/h1,3-6,9-12,15,18,23H,2,7-8,13-14,16H2,(H,26,27)/t18-,23-/m0/s1.
What are the key properties of (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one has a molecular weight of 383.50 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one is sourced from PubChem (CID 7006238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).