(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane

C23H31N4O4P — CID 161232599

IUPAC(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane
SMILESCC.C[C@H]1CCN(C)[C@@H]2Cn3cc(C(=O)NCc4ccccc4)c(=O)c(OP)c3C(=O)N12
InChIInChI=1S/C21H25N4O4P.C2H6/c1-13-8-9-23(2)16-12-24-11-15(20(27)22-10-14-6-4-3-5-7-14)18(26)19(29-30)17(24)21(28)25(13)16;1-2/h3-7,11,13,16H,8-10,12,30H2,1-2H3,(H,22,27);1-2H3/t13-,16-;/m0./s1
InChIKeyUYYKLGDRXKHOPG-LINSIKMZSA-N
MW458.50 g/mol
LogP2.48
Rot. Bonds4

About (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane

(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane (PubChem CID 161232599) has the molecular formula C23H31N4O4P and a molecular weight of 458.50 g/mol. Its IUPAC name is (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane.

Molecular Properties

Compound Name(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane
PubChem CID161232599
Molecular FormulaC23H31N4O4P
Molecular Weight458.50 g/mol
Exact Mass458.21
IUPAC Name(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane
SMILESCC.C[C@H]1CCN(C)[C@@H]2Cn3cc(C(=O)NCc4ccccc4)c(=O)c(OP)c3C(=O)N12
InChIInChI=1S/C21H25N4O4P.C2H6/c1-13-8-9-23(2)16-12-24-11-15(20(27)22-10-14-6-4-3-5-7-14)18(26)19(29-30)17(24)21(28)25(13)16;1-2/h3-7,11,13,16H,8-10,12,30H2,1-2H3,(H,22,27);1-2H3/t13-,16-;/m0./s1
InChIKeyUYYKLGDRXKHOPG-LINSIKMZSA-N
XLogP2.48
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane 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,7R)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 161232602
(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
CID 157171108
(10S,15S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 89472933
N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 77150734
(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
CID 161432776
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 77150819
(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 126542296
(3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138135
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-9,12-dioxo-11-phenoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71597605
N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71598084
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane?
The IUPAC name of (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane (CID 161232599) is (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane.
What is the SMILES notation for (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane?
The canonical SMILES for (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane is CC.C[C@H]1CCN(C)[C@@H]2Cn3cc(C(=O)NCc4ccccc4)c(=O)c(OP)c3C(=O)N12.
What is the InChIKey of (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane?
The InChIKey is UYYKLGDRXKHOPG-LINSIKMZSA-N. The full InChI is InChI=1S/C21H25N4O4P.C2H6/c1-13-8-9-23(2)16-12-24-11-15(20(27)22-10-14-6-4-3-5-7-14)18(26)19(29-30)17(24)21(28)25(13)16;1-2/h3-7,11,13,16H,8-10,12,30H2,1-2H3,(H,22,27);1-2H3/t13-,16-;/m0./s1.
What are the key properties of (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane?
(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane has a molecular weight of 458.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane is sourced from PubChem (CID 161232599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).