[4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate

C29H21N3O7 — CID 124894669

IUPAC[4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1
InChIInChI=1S/C29H21N3O7/c1-16(33)39-21-11-9-18(10-12-21)27(34)26-24-23(25-22-8-3-2-5-17(22)13-14-30(25)26)28(35)31(29(24)36)19-6-4-7-20(15-19)32(37)38/h2-15,23-26H,1H3/t23-,24-,25-,26+/m1/s1
InChIKeyPOLBNWSKKGGQQL-POTDNYQPSA-N
MW523.50 g/mol
LogP3.92
Rot. Bonds5

About [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate

[4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (PubChem CID 124894669) has the molecular formula C29H21N3O7 and a molecular weight of 523.50 g/mol. Its IUPAC name is [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
PubChem CID124894669
Molecular FormulaC29H21N3O7
Molecular Weight523.50 g/mol
Exact Mass523.14
IUPAC Name[4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1
InChIInChI=1S/C29H21N3O7/c1-16(33)39-21-11-9-18(10-12-21)27(34)26-24-23(25-22-8-3-2-5-17(22)13-14-30(25)26)28(35)31(29(24)36)19-6-4-7-20(15-19)32(37)38/h2-15,23-26H,1H3/t23-,24-,25-,26+/m1/s1
InChIKeyPOLBNWSKKGGQQL-POTDNYQPSA-N
XLogP3.92
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate with MolForge

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Related Compounds

[4-[11-(3-nitrobenzoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]phenyl] acetate
CID 3608877
(1S,11S,12S,16S)-11-benzoyl-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41029090
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100883667
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40995147
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51671457
11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3728873
(1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98454650
[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 41020490
[4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 2028983
(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41035186
[4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 98222224
14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3264118

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?
The IUPAC name of [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (CID 124894669) is [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1.
What is the InChIKey of [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?
The InChIKey is POLBNWSKKGGQQL-POTDNYQPSA-N. The full InChI is InChI=1S/C29H21N3O7/c1-16(33)39-21-11-9-18(10-12-21)27(34)26-24-23(25-22-8-3-2-5-17(22)13-14-30(25)26)28(35)31(29(24)36)19-6-4-7-20(15-19)32(37)38/h2-15,23-26H,1H3/t23-,24-,25-,26+/m1/s1.
What are the key properties of [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?
[4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate has a molecular weight of 523.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,11S,12R,16R)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is sourced from PubChem (CID 124894669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).