(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

C20H21N2O5P — CID 59512766

IUPAC(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(OP)C(=O)C=CC[C@@H]12
InChIInChI=1S/C20H21N2O5P/c1-22(2)16-13-9-6-10-14(23)20(13,27-28)18(24)15-17(16)26-21-19(15)25-11-12-7-4-3-5-8-12/h3-8,10,13,16H,9,11,28H2,1-2H3/t13-,16-,20-/m0/s1
InChIKeyJEELVUFZWQTTFY-RISOHXOYSA-N
MW400.37 g/mol
LogP2.74
Rot. Bonds5

About (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 59512766) has the molecular formula C20H21N2O5P and a molecular weight of 400.37 g/mol. Its IUPAC name is (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID59512766
Molecular FormulaC20H21N2O5P
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC Name(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(OP)C(=O)C=CC[C@@H]12
InChIInChI=1S/C20H21N2O5P/c1-22(2)16-13-9-6-10-14(23)20(13,27-28)18(24)15-17(16)26-21-19(15)25-11-12-7-4-3-5-8-12/h3-8,10,13,16H,9,11,28H2,1-2H3/t13-,16-,20-/m0/s1
InChIKeyJEELVUFZWQTTFY-RISOHXOYSA-N
XLogP2.74
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione 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

4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 91062915
(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one
CID 157393829
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 158687602
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 135214440
benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate
CID 102029542
(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
CID 126602920
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-phenyl-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
CID 123528746
17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione
CID 91513703
(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 159922468
(1R,3S,4S,11S)-19-bromo-11-[tert-butyl(dimethyl)silyl]oxy-17-chloro-4-(dimethylamino)-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
CID 123690703
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
CID 123860595
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 67818211

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (CID 59512766) is (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(OP)C(=O)C=CC[C@@H]12.
What is the InChIKey of (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is JEELVUFZWQTTFY-RISOHXOYSA-N. The full InChI is InChI=1S/C20H21N2O5P/c1-22(2)16-13-9-6-10-14(23)20(13,27-28)18(24)15-17(16)26-21-19(15)25-11-12-7-4-3-5-8-12/h3-8,10,13,16H,9,11,28H2,1-2H3/t13-,16-,20-/m0/s1.
What are the key properties of (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 400.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 59512766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).