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

C21H22NOP — CID 102017280

IUPAC(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESC[C@H]1C=C[C@@H]2C(=C1)[P@@](=O)(c1ccccc1)N(C)[C@H]2c1ccccc1
InChIInChI=1S/C21H22NOP/c1-16-13-14-19-20(15-16)24(23,18-11-7-4-8-12-18)22(2)21(19)17-9-5-3-6-10-17/h3-16,19,21H,1-2H3/t16-,19+,21-,24-/m0/s1
InChIKeyVGEPEGKYCBRXNI-JLDOIHCFSA-N
MW335.39 g/mol
LogP4.98
Rot. Bonds2

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

(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide (PubChem CID 102017280) has the molecular formula C21H22NOP and a molecular weight of 335.39 g/mol. Its IUPAC name is (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide.

Molecular Properties

Compound Name(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
PubChem CID102017280
Molecular FormulaC21H22NOP
Molecular Weight335.39 g/mol
Exact Mass335.14
IUPAC Name(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESC[C@H]1C=C[C@@H]2C(=C1)[P@@](=O)(c1ccccc1)N(C)[C@H]2c1ccccc1
InChIInChI=1S/C21H22NOP/c1-16-13-14-19-20(15-16)24(23,18-11-7-4-8-12-18)22(2)21(19)17-9-5-3-6-10-17/h3-16,19,21H,1-2H3/t16-,19+,21-,24-/m0/s1
InChIKeyVGEPEGKYCBRXNI-JLDOIHCFSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.98
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'}

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Related Compounds

(3R,3aS,6S)-6-benzyl-2-methyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 101250444
(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 101250446
(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
(S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
CID 11038440
(3S,4S)-1,3-dimethyl-4-phenylazetidine-2-thione
CID 15324830
(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide
CID 11025239
(4S,5S)-2-methyl-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2λ5-diazaphospholidine 2-oxide
CID 135033737
(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)azanide
CID 162358368
trans-(2S,3S)-1,4,7,10-tetramethyl-2,3-diphenyl-1,4,7,10-tetrazacyclododecane
CID 10667503
(1R,3S)-2-tert-butyl-1,3-diphenyl-3H-2,1lambda5-benzazaphosphole 1-oxide
CID 10915400
(3R,4S)-1-methyl-3,4-diphenylazetidin-2-one
CID 122372873
N,N'-bis[(2R,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2lambda5-oxazaphospholidin-2-yl]ethane-1,2-diamine
CID 10743266

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The IUPAC name of (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide (CID 102017280) is (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide.
What is the SMILES notation for (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The canonical SMILES for (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide is C[C@H]1C=C[C@@H]2C(=C1)[P@@](=O)(c1ccccc1)N(C)[C@H]2c1ccccc1.
What is the InChIKey of (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The InChIKey is VGEPEGKYCBRXNI-JLDOIHCFSA-N. The full InChI is InChI=1S/C21H22NOP/c1-16-13-14-19-20(15-16)24(23,18-11-7-4-8-12-18)22(2)21(19)17-9-5-3-6-10-17/h3-16,19,21H,1-2H3/t16-,19+,21-,24-/m0/s1.
What are the key properties of (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide has a molecular weight of 335.39 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide is sourced from PubChem (CID 102017280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).