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

C23H24NOP — CID 101250446

IUPAC(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESC=CC[C@H]1C=C[C@@H]2C(=C1)P(=O)(c1ccccc1)N(C)[C@H]2c1ccccc1
InChIInChI=1S/C23H24NOP/c1-3-10-18-15-16-21-22(17-18)26(25,20-13-8-5-9-14-20)24(2)23(21)19-11-6-4-7-12-19/h3-9,11-18,21,23H,1,10H2,2H3/t18-,21+,23-,26?/m0/s1
InChIKeyAKJGRNXARCMNBR-AIOSDDHRSA-N
MW361.43 g/mol
LogP5.54
Rot. Bonds4

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

(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide (PubChem CID 101250446) has the molecular formula C23H24NOP and a molecular weight of 361.43 g/mol. Its IUPAC name is (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide.

Molecular Properties

Compound Name(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
PubChem CID101250446
Molecular FormulaC23H24NOP
Molecular Weight361.43 g/mol
Exact Mass361.16
IUPAC Name(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESC=CC[C@H]1C=C[C@@H]2C(=C1)P(=O)(c1ccccc1)N(C)[C@H]2c1ccccc1
InChIInChI=1S/C23H24NOP/c1-3-10-18-15-16-21-22(17-18)26(25,20-13-8-5-9-14-20)24(2)23(21)19-11-6-4-7-12-19/h3-9,11-18,21,23H,1,10H2,2H3/t18-,21+,23-,26?/m0/s1
InChIKeyAKJGRNXARCMNBR-AIOSDDHRSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.54
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
(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 102017280
(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
1,3-dimethyl-5-phenyl-2-prop-2-enyl-1,3-diazinane
CID 101109605
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
(3R,3aR,6R)-6-benzyl-2-tert-butyl-3-phenyl-3a,6-dihydro-3H-isoindol-1-one
CID 10882847
2-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-enylazanium
CID 129430817
(2S,3R)-3-methoxy-2-phenyl-1-prop-2-enylazetidine
CID 102383032
trans-(2S,3S)-1,4,7,10-tetramethyl-2,3-diphenyl-1,4,7,10-tetrazacyclododecane
CID 10667503
(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7029646
(3R,5S)-2-methyl-3-phenyl-5-prop-2-enyl-1,2-oxazolidine
CID 134984155

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The IUPAC name of (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide (CID 101250446) is (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide.
What is the SMILES notation for (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The canonical SMILES for (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide is C=CC[C@H]1C=C[C@@H]2C(=C1)P(=O)(c1ccccc1)N(C)[C@H]2c1ccccc1.
What is the InChIKey of (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
The InChIKey is AKJGRNXARCMNBR-AIOSDDHRSA-N. The full InChI is InChI=1S/C23H24NOP/c1-3-10-18-15-16-21-22(17-18)26(25,20-13-8-5-9-14-20)24(2)23(21)19-11-6-4-7-12-19/h3-9,11-18,21,23H,1,10H2,2H3/t18-,21+,23-,26?/m0/s1.
What are the key properties of (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide?
(3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide has a molecular weight of 361.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S)-2-methyl-1,3-diphenyl-6-prop-2-enyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide is sourced from PubChem (CID 101250446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).