(11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

C26H19N5O4 — CID 11317239

IUPAC(11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESCc1nc2ccccc2c(=O)n1[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])cc3c2N(CC3)C1=O
InChIInChI=1S/C26H19N5O4/c1-15-27-21-10-6-5-9-19(21)25(32)30(15)24-26(33)29-12-11-17-13-18(31(34)35)14-20(23(17)29)22(28-24)16-7-3-2-4-8-16/h2-10,13-14,24H,11-12H2,1H3/t24-/m0/s1
InChIKeyRGERZKVLIURXPY-DEOSSOPVSA-N
MW465.47 g/mol
LogP3.55
Rot. Bonds3

About (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

(11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (PubChem CID 11317239) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

Molecular Properties

Compound Name(11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
PubChem CID11317239
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC Name(11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESCc1nc2ccccc2c(=O)n1[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])cc3c2N(CC3)C1=O
InChIInChI=1S/C26H19N5O4/c1-15-27-21-10-6-5-9-19(21)25(32)30(15)24-26(33)29-12-11-17-13-18(31(34)35)14-20(23(17)29)22(28-24)16-7-3-2-4-8-16/h2-10,13-14,24H,11-12H2,1H3/t24-/m0/s1
InChIKeyRGERZKVLIURXPY-DEOSSOPVSA-N
XLogP3.55
TPSA110.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The IUPAC name of (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (CID 11317239) is (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.
What is the SMILES notation for (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The canonical SMILES for (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is Cc1nc2ccccc2c(=O)n1[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])cc3c2N(CC3)C1=O.
What is the InChIKey of (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The InChIKey is RGERZKVLIURXPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H19N5O4/c1-15-27-21-10-6-5-9-19(21)25(32)30(15)24-26(33)29-12-11-17-13-18(31(34)35)14-20(23(17)29)22(28-24)16-7-3-2-4-8-16/h2-10,13-14,24H,11-12H2,1H3/t24-/m0/s1.
What are the key properties of (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
(11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one has a molecular weight of 465.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2-methyl-4-oxoquinazolin-3-yl)-6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is sourced from PubChem (CID 11317239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).