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

C27H25ClN2O8 — CID 50943084

IUPACN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C27H25ClN2O8/c1-35-21-11-9-16-18(13-20(21)31)19(29-27(32)14-6-5-7-15(12-14)30(33)34)10-8-17-22(16)24(36-2)26(38-4)25(37-3)23(17)28/h5-7,9,11-13,19H,8,10H2,1-4H3,(H,29,32)/t19-/m0/s1
InChIKeyKEHWABAWQATSNO-IBGZPJMESA-N
MW540.96 g/mol
LogP4.73
Rot. Bonds7

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

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide (PubChem CID 50943084) has the molecular formula C27H25ClN2O8 and a molecular weight of 540.96 g/mol. Its IUPAC name is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide
PubChem CID50943084
Molecular FormulaC27H25ClN2O8
Molecular Weight540.96 g/mol
Exact Mass540.13
IUPAC NameN-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide
SMILESCOc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C27H25ClN2O8/c1-35-21-11-9-16-18(13-20(21)31)19(29-27(32)14-6-5-7-15(12-14)30(33)34)10-8-17-22(16)24(36-2)26(38-4)25(37-3)23(17)28/h5-7,9,11-13,19H,8,10H2,1-4H3,(H,29,32)/t19-/m0/s1
InChIKeyKEHWABAWQATSNO-IBGZPJMESA-N
XLogP4.73
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.96
LogP ≤ 54.73
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'}

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Related Compounds

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
CID 50943703
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclohexanecarboxamide
CID 90665426
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
CID 50943788
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 50943622
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
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
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
(4-nitrophenyl) N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 164935840
3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 50943315
3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 162673230
2,2,2-trifluoroethyl N-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 162666256
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide?
The IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide (CID 50943084) is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide is COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide?
The InChIKey is KEHWABAWQATSNO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25ClN2O8/c1-35-21-11-9-16-18(13-20(21)31)19(29-27(32)14-6-5-7-15(12-14)30(33)34)10-8-17-22(16)24(36-2)26(38-4)25(37-3)23(17)28/h5-7,9,11-13,19H,8,10H2,1-4H3,(H,29,32)/t19-/m0/s1.
What are the key properties of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide?
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide has a molecular weight of 540.96 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-nitrobenzamide is sourced from PubChem (CID 50943084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).