(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

C22H25N4O4P — CID 89472933

IUPAC(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
SMILESO=C(NCc1ccccc1)c1cn2c(c(OP)c1=O)C(=O)N1CC[C@@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C22H25N4O4P/c27-19-16(21(28)23-11-14-5-2-1-3-6-14)12-24-13-17-25-9-4-7-15(25)8-10-26(17)22(29)18(24)20(19)30-31/h1-3,5-6,12,15,17H,4,7-11,13,31H2,(H,23,28)/t15-,17-/m0/s1
InChIKeyHEXPRXFYMTVBOD-RDJZCZTQSA-N
MW440.44 g/mol
LogP1.60
Rot. Bonds4

About (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

(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 (PubChem CID 89472933) has the molecular formula C22H25N4O4P and a molecular weight of 440.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89472933
Molecular FormulaC22H25N4O4P
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name(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
SMILESO=C(NCc1ccccc1)c1cn2c(c(OP)c1=O)C(=O)N1CC[C@@H]3CCCN3[C@@H]1C2
InChIInChI=1S/C22H25N4O4P/c27-19-16(21(28)23-11-14-5-2-1-3-6-14)12-24-13-17-25-9-4-7-15(25)8-10-26(17)22(29)18(24)20(19)30-31/h1-3,5-6,12,15,17H,4,7-11,13,31H2,(H,23,28)/t15-,17-/m0/s1
InChIKeyHEXPRXFYMTVBOD-RDJZCZTQSA-N
XLogP1.60
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
(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
(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
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
(10R,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
CID 129153403
(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
CID 130272555
(10S,16S)-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 129153400
ethane;(10R,15S)-4-methoxy-6-(3-phenylpropanoyl)-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 159232495
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
2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate
CID 123858418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccccc1)c1cn2c(c(OP)c1=O)C(=O)N1CC[C@@H]3CCCN3[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is HEXPRXFYMTVBOD-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H25N4O4P/c27-19-16(21(28)23-11-14-5-2-1-3-6-14)12-24-13-17-25-9-4-7-15(25)8-10-26(17)22(29)18(24)20(19)30-31/h1-3,5-6,12,15,17H,4,7-11,13,31H2,(H,23,28)/t15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89472933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).