(17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C32H22F3N7O2 — CID 11862312

IUPAC(17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21
InChIInChI=1S/C32H22F3N7O2/c1-19-27-28(20-9-7-14-24(17-20)42(43)44)40-26-16-6-5-15-25(26)37-29(36-22-11-8-10-21(18-22)32(33,34)35)31(40)38-30(27)41(39-19)23-12-3-2-4-13-23/h2-18,28H,1H3,(H,36,37)/t28-/m0/s1
InChIKeyNXFSIZSYBIIPBH-NDEPHWFRSA-N
MW593.57 g/mol
LogP7.90
Rot. Bonds4

About (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 11862312) has the molecular formula C32H22F3N7O2 and a molecular weight of 593.57 g/mol. Its IUPAC name is (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name(17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID11862312
Molecular FormulaC32H22F3N7O2
Molecular Weight593.57 g/mol
Exact Mass593.18
IUPAC Name(17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21
InChIInChI=1S/C32H22F3N7O2/c1-19-27-28(20-9-7-14-24(17-20)42(43)44)40-26-16-6-5-15-25(26)37-29(36-22-11-8-10-21(18-22)32(33,34)35)31(40)38-30(27)41(39-19)23-12-3-2-4-13-23/h2-18,28H,1H3,(H,36,37)/t28-/m0/s1
InChIKeyNXFSIZSYBIIPBH-NDEPHWFRSA-N
XLogP7.90
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 57.90
H-Bond Donors ≤ 51
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'}

Analyze (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Related Compounds

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15-Methyl-17-(4-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 4409242
15-Methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
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4-(2,4-difluorophenyl)-N-(2-fluoro-6-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 152103715
(17S)-N-(4-butylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1578856
(17R)-N-(4-butylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1578858
(17S)-17-[4-(dimethylamino)phenyl]-15-methyl-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1615062
(17R)-17-[4-(dimethylamino)phenyl]-15-methyl-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1615063
(17S)-15-methyl-13-phenyl-17-(4-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1619217

Frequently Asked Questions

What is the IUPAC name of (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 11862312) is (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21.
What is the InChIKey of (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is NXFSIZSYBIIPBH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H22F3N7O2/c1-19-27-28(20-9-7-14-24(17-20)42(43)44)40-26-16-6-5-15-25(26)37-29(36-22-11-8-10-21(18-22)32(33,34)35)31(40)38-30(27)41(39-19)23-12-3-2-4-13-23/h2-18,28H,1H3,(H,36,37)/t28-/m0/s1.
What are the key properties of (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
(17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 593.57 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-15-methyl-17-(3-nitrophenyl)-13-phenyl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 11862312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).