[(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 (4-nitrophenyl) carbonate

C29H25F2N5O9 — CID 67161868

IUPAC[(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 (4-nitrophenyl) carbonate
SMILESO=C(OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H25F2N5O9/c30-17-4-3-16(22(31)10-17)11-32-27(38)21-13-33-14-23-34-9-1-2-19(34)12-35(23)28(39)24(33)26(25(21)37)43-15-44-29(40)45-20-7-5-18(6-8-20)36(41)42/h3-8,10,13,19,23H,1-2,9,11-12,14-15H2,(H,32,38)/t19-,23+/m1/s1
InChIKeyTWRCUGXZKCEUPL-XXBNENTESA-N
MW625.54 g/mol
LogP2.78
Rot. Bonds8

About [(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 (4-nitrophenyl) carbonate

[(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 (4-nitrophenyl) carbonate (PubChem CID 67161868) has the molecular formula C29H25F2N5O9 and a molecular weight of 625.54 g/mol. Its IUPAC name is [(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 (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(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 (4-nitrophenyl) carbonate
PubChem CID67161868
Molecular FormulaC29H25F2N5O9
Molecular Weight625.54 g/mol
Exact Mass625.16
IUPAC Name[(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 (4-nitrophenyl) carbonate
SMILESO=C(OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H25F2N5O9/c30-17-4-3-16(22(31)10-17)11-32-27(38)21-13-33-14-23-34-9-1-2-19(34)12-35(23)28(39)24(33)26(25(21)37)43-15-44-29(40)45-20-7-5-18(6-8-20)36(41)42/h3-8,10,13,19,23H,1-2,9,11-12,14-15H2,(H,32,38)/t19-,23+/m1/s1
InChIKeyTWRCUGXZKCEUPL-XXBNENTESA-N
XLogP2.78
TPSA162.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(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 (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[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 2-(methylamino)acetate
CID 75577427
butyl 2-[[(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]oxymethoxycarbonyloxy]acetate
CID 70143538
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate
CID 58277224
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
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
(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)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
[(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-oxopropyl carbonate
CID 58277232
(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
bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate
CID 87292365
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid
CID 44626082

Frequently Asked Questions

What is the IUPAC name of [(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 (4-nitrophenyl) carbonate?
The IUPAC name of [(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 (4-nitrophenyl) carbonate (CID 67161868) is [(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 (4-nitrophenyl) carbonate.
What is the SMILES notation for [(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 (4-nitrophenyl) carbonate?
The canonical SMILES for [(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 (4-nitrophenyl) carbonate is O=C(OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(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 (4-nitrophenyl) carbonate?
The InChIKey is TWRCUGXZKCEUPL-XXBNENTESA-N. The full InChI is InChI=1S/C29H25F2N5O9/c30-17-4-3-16(22(31)10-17)11-32-27(38)21-13-33-14-23-34-9-1-2-19(34)12-35(23)28(39)24(33)26(25(21)37)43-15-44-29(40)45-20-7-5-18(6-8-20)36(41)42/h3-8,10,13,19,23H,1-2,9,11-12,14-15H2,(H,32,38)/t19-,23+/m1/s1.
What are the key properties of [(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 (4-nitrophenyl) carbonate?
[(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 (4-nitrophenyl) carbonate has a molecular weight of 625.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 (4-nitrophenyl) carbonate is sourced from PubChem (CID 67161868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).