(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide

C27H26NOP — CID 101250444

IUPAC(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESCN1[C@@H](c2ccccc2)[C@@H]2C=C[C@H](Cc3ccccc3)C=C2P1(=O)c1ccccc1
InChIInChI=1S/C27H26NOP/c1-28-27(23-13-7-3-8-14-23)25-18-17-22(19-21-11-5-2-6-12-21)20-26(25)30(28,29)24-15-9-4-10-16-24/h2-18,20,22,25,27H,19H2,1H3/t22-,25-,27+,30?/m1/s1
InChIKeyDDVRGNIFCWYXBF-OUUWUWKBSA-N
MW411.49 g/mol
LogP6.21
Rot. Bonds4

About (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide

(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide (PubChem CID 101250444) has the molecular formula C27H26NOP and a molecular weight of 411.49 g/mol. Its IUPAC name is (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide.

Molecular Properties

Compound Name(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
PubChem CID101250444
Molecular FormulaC27H26NOP
Molecular Weight411.49 g/mol
Exact Mass411.18
IUPAC Name(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESCN1[C@@H](c2ccccc2)[C@@H]2C=C[C@H](Cc3ccccc3)C=C2P1(=O)c1ccccc1
InChIInChI=1S/C27H26NOP/c1-28-27(23-13-7-3-8-14-23)25-18-17-22(19-21-11-5-2-6-12-21)20-26(25)30(28,29)24-15-9-4-10-16-24/h2-18,20,22,25,27H,19H2,1H3/t22-,25-,27+,30?/m1/s1
InChIKeyDDVRGNIFCWYXBF-OUUWUWKBSA-N
XLogP6.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 101250446
(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 102017280
(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one
CID 10882847
(S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
CID 11038440
(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
CID 11081169
(1R,3R)-2-benzyl-1,3-diphenyl-3H-2,1λ5-benzazaphosphole 1-oxide
CID 23420649
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
(2S,4S,5R)-2-benzyl-3,4-dimethyl-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide
CID 10756696
(3S,4S)-3-benzyl-1,4-diphenylazetidin-2-one
CID 1236505
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
CID 101377362
3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine
CID 16663592

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The IUPAC name of (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide (CID 101250444) is (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide.
What is the SMILES notation for (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The canonical SMILES for (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide is CN1[C@@H](c2ccccc2)[C@@H]2C=C[C@H](Cc3ccccc3)C=C2P1(=O)c1ccccc1.
What is the InChIKey of (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The InChIKey is DDVRGNIFCWYXBF-OUUWUWKBSA-N. The full InChI is InChI=1S/C27H26NOP/c1-28-27(23-13-7-3-8-14-23)25-18-17-22(19-21-11-5-2-6-12-21)20-26(25)30(28,29)24-15-9-4-10-16-24/h2-18,20,22,25,27H,19H2,1H3/t22-,25-,27+,30?/m1/s1.
What are the key properties of (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide has a molecular weight of 411.49 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide is sourced from PubChem (CID 101250444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).