(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

C27H26N2O9 — CID 164935840

IUPAC(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H26N2O9/c1-34-22-12-10-18-19(14-21(22)30)20(28-27(31)38-17-8-6-16(7-9-17)29(32)33)11-5-15-13-23(35-2)25(36-3)26(37-4)24(15)18/h6-10,12-14,20H,5,11H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyQKHXLBFNGXFFHZ-FQEVSTJZSA-N
MW522.51 g/mol
LogP4.43
Rot. Bonds7

About (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate (PubChem CID 164935840) has the molecular formula C27H26N2O9 and a molecular weight of 522.51 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
PubChem CID164935840
Molecular FormulaC27H26N2O9
Molecular Weight522.51 g/mol
Exact Mass522.16
IUPAC Name(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C27H26N2O9/c1-34-22-12-10-18-19(14-21(22)30)20(28-27(31)38-17-8-6-16(7-9-17)29(32)33)11-5-15-13-23(35-2)25(36-3)26(37-4)24(15)18/h6-10,12-14,20H,5,11H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyQKHXLBFNGXFFHZ-FQEVSTJZSA-N
XLogP4.43
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
CID 53374025
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate (CID 164935840) is (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The InChIKey is QKHXLBFNGXFFHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N2O9/c1-34-22-12-10-18-19(14-21(22)30)20(28-27(31)38-17-8-6-16(7-9-17)29(32)33)11-5-15-13-23(35-2)25(36-3)26(37-4)24(15)18/h6-10,12-14,20H,5,11H2,1-4H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate has a molecular weight of 522.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate is sourced from PubChem (CID 164935840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).