(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine

C15H18N2 — CID 11138846

IUPAC(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
SMILESC1=N[C@H]2CCCC[C@@H]2NC=C1c1ccccc1
InChIInChI=1S/C15H18N2/c1-2-6-12(7-3-1)13-10-16-14-8-4-5-9-15(14)17-11-13/h1-3,6-7,10-11,14-16H,4-5,8-9H2/t14-,15-/m0/s1
InChIKeyQWSRXBOQVLWGPH-GJZGRUSLSA-N
MW226.32 g/mol
LogP3.01
Rot. Bonds1

About (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine

(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine (PubChem CID 11138846) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
PubChem CID11138846
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
SMILESC1=N[C@H]2CCCC[C@@H]2NC=C1c1ccccc1
InChIInChI=1S/C15H18N2/c1-2-6-12(7-3-1)13-10-16-14-8-4-5-9-15(14)17-11-13/h1-3,6-7,10-11,14-16H,4-5,8-9H2/t14-,15-/m0/s1
InChIKeyQWSRXBOQVLWGPH-GJZGRUSLSA-N
XLogP3.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine with MolForge

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Related Compounds

(1R,4E,7S,9S,15R)-4,12-diphenyl-2,6,10,14-tetrazatricyclo[13.1.0.07,9]hexadeca-2,4,10,12-tetraene
CID 170856898
(5aS,9aR)-2-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
CID 28688807
3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene
CID 21338352
(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene
CID 10994977
(4aS,9S,11aR)-9-phenyl-1,2,3,4,4a,8,9,10,11,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40528192
(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 12652751
(3aR,7aR)-2-[3-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 134836167
4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene
CID 145093850
1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
CID 175759178
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
cyclopentyl-(4-phenylphenyl)methanamine
CID 43098534
(4aR,8aR)-1-phenyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420172

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
The IUPAC name of (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine (CID 11138846) is (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
The canonical SMILES for (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine is C1=N[C@H]2CCCC[C@@H]2NC=C1c1ccccc1.
What is the InChIKey of (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
The InChIKey is QWSRXBOQVLWGPH-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-6-12(7-3-1)13-10-16-14-8-4-5-9-15(14)17-11-13/h1-3,6-7,10-11,14-16H,4-5,8-9H2/t14-,15-/m0/s1.
What are the key properties of (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine?
(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine has a molecular weight of 226.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 11138846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).