(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one

C20H22NO5P — CID 53360760

IUPAC(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
SMILESCCOP(=O)(OCC)[C@H]1C(=O)N2c3ccccc3Oc3ccc(C)cc3[C@H]12
InChIInChI=1S/C20H22NO5P/c1-4-24-27(23,25-5-2)19-18-14-12-13(3)10-11-16(14)26-17-9-7-6-8-15(17)21(18)20(19)22/h6-12,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1
InChIKeyPFXKDXQUTYMRBX-RTBURBONSA-N
MW387.37 g/mol
LogP4.82
Rot. Bonds5

About (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one

(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one (PubChem CID 53360760) has the molecular formula C20H22NO5P and a molecular weight of 387.37 g/mol. Its IUPAC name is (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one.

Molecular Properties

Compound Name(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
PubChem CID53360760
Molecular FormulaC20H22NO5P
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
SMILESCCOP(=O)(OCC)[C@H]1C(=O)N2c3ccccc3Oc3ccc(C)cc3[C@H]12
InChIInChI=1S/C20H22NO5P/c1-4-24-27(23,25-5-2)19-18-14-12-13(3)10-11-16(14)26-17-9-7-6-8-15(17)21(18)20(19)22/h6-12,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1
InChIKeyPFXKDXQUTYMRBX-RTBURBONSA-N
XLogP4.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-diethoxyphosphoryl-9-methoxy-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
CID 53360761
4-amino-9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one
CID 21420491
benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate
CID 102213252
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767
4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
CID 11150288
(4S,5S)-8-chloro-4-phenylsulfanyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
CID 102184212
4,17-dimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
CID 158548363
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678
9-methyl-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-amine
CID 21420496
[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
CID 58625645
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The IUPAC name of (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one (CID 53360760) is (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one.
What is the SMILES notation for (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The canonical SMILES for (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one is CCOP(=O)(OCC)[C@H]1C(=O)N2c3ccccc3Oc3ccc(C)cc3[C@H]12.
What is the InChIKey of (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
The InChIKey is PFXKDXQUTYMRBX-RTBURBONSA-N. The full InChI is InChI=1S/C20H22NO5P/c1-4-24-27(23,25-5-2)19-18-14-12-13(3)10-11-16(14)26-17-9-7-6-8-15(17)21(18)20(19)22/h6-12,18-19H,4-5H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one?
(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one has a molecular weight of 387.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one is sourced from PubChem (CID 53360760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).