(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C34H31N3O7 — CID 126417466

IUPAC(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc2c1-c1ccccc1
InChIInChI=1S/C34H31N3O7/c1-18-24(9-12-29(38)35-15-21-13-23(17-35)27-10-11-28(37(41)42)33(39)36(27)16-21)34(40)44-31-19(2)32-26(14-25(18)31)30(20(3)43-32)22-7-5-4-6-8-22/h4-8,10-11,14,21,23H,9,12-13,15-17H2,1-3H3/t21-,23+/m0/s1
InChIKeyDSCBDFUCIAJBCG-JTHBVZDNSA-N
MW593.64 g/mol
LogP5.78
Rot. Bonds5

About (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 126417466) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID126417466
Molecular FormulaC34H31N3O7
Molecular Weight593.64 g/mol
Exact Mass593.22
IUPAC Name(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc2c1-c1ccccc1
InChIInChI=1S/C34H31N3O7/c1-18-24(9-12-29(38)35-15-21-13-23(17-35)27-10-11-28(37(41)42)33(39)36(27)16-21)34(40)44-31-19(2)32-26(14-25(18)31)30(20(3)43-32)22-7-5-4-6-8-22/h4-8,10-11,14,21,23H,9,12-13,15-17H2,1-3H3/t21-,23+/m0/s1
InChIKeyDSCBDFUCIAJBCG-JTHBVZDNSA-N
XLogP5.78
TPSA128.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 126417466) is (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c(C)c3cc2c1-c1ccccc1.
What is the InChIKey of (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DSCBDFUCIAJBCG-JTHBVZDNSA-N. The full InChI is InChI=1S/C34H31N3O7/c1-18-24(9-12-29(38)35-15-21-13-23(17-35)27-10-11-28(37(41)42)33(39)36(27)16-21)34(40)44-31-19(2)32-26(14-25(18)31)30(20(3)43-32)22-7-5-4-6-8-22/h4-8,10-11,14,21,23H,9,12-13,15-17H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 593.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 126417466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).