N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C21H24N2O5 — CID 18397

IUPACN-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1
InChIKeyJWDFWIZNGSOUGC-INIZCTEOSA-N
MW384.43 g/mol
LogP2.45
Rot. Bonds4

About N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 18397) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID18397
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1
InChIKeyJWDFWIZNGSOUGC-INIZCTEOSA-N
XLogP2.45
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Related Compounds

N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
(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
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 18397) is N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is JWDFWIZNGSOUGC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 384.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 18397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).