N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide

C42H49Cl2N5O11 — CID 157298192

IUPACN-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide
SMILESCOc1c(N)ccc2c1C(=O)C[C@@H](NC(C)=O)CC2.COc1c([N+](=O)[O-])cc(Cl)c2c1C(=O)C[C@@H](NC(C)=O)CC2.COc1ccc(Cl)c2c1C(=O)C[C@@H](NC(C)=O)CC2
InChIInChI=1S/C14H15ClN2O5.C14H16ClNO3.C14H18N2O3/c1-7(18)16-8-3-4-9-10(15)6-11(17(20)21)14(22-2)13(9)12(19)5-8;1-8(17)16-9-3-4-10-11(15)5-6-13(19-2)14(10)12(18)7-9;1-8(17)16-10-5-3-9-4-6-11(15)14(19-2)13(9)12(18)7-10/h6,8H,3-5H2,1-2H3,(H,16,18);5-6,9H,3-4,7H2,1-2H3,(H,16,17);4,6,10H,3,5,7,15H2,1-2H3,(H,16,17)/t8-;9-;10-/m000/s1
InChIKeyBBOWPIJRQOALDA-BVLIAJEZSA-N
MW870.78 g/mol
LogP5.95
Rot. Bonds7

About N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide

N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide (PubChem CID 157298192) has the molecular formula C42H49Cl2N5O11 and a molecular weight of 870.78 g/mol. Its IUPAC name is N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide
PubChem CID157298192
Molecular FormulaC42H49Cl2N5O11
Molecular Weight870.78 g/mol
Exact Mass869.28
IUPAC NameN-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide
SMILESCOc1c(N)ccc2c1C(=O)C[C@@H](NC(C)=O)CC2.COc1c([N+](=O)[O-])cc(Cl)c2c1C(=O)C[C@@H](NC(C)=O)CC2.COc1ccc(Cl)c2c1C(=O)C[C@@H](NC(C)=O)CC2
InChIInChI=1S/C14H15ClN2O5.C14H16ClNO3.C14H18N2O3/c1-7(18)16-8-3-4-9-10(15)6-11(17(20)21)14(22-2)13(9)12(19)5-8;1-8(17)16-9-3-4-10-11(15)5-6-13(19-2)14(10)12(18)7-9;1-8(17)16-10-5-3-9-4-6-11(15)14(19-2)13(9)12(18)7-10/h6,8H,3-5H2,1-2H3,(H,16,18);5-6,9H,3-4,7H2,1-2H3,(H,16,17);4,6,10H,3,5,7,15H2,1-2H3,(H,16,17)/t8-;9-;10-/m000/s1
InChIKeyBBOWPIJRQOALDA-BVLIAJEZSA-N
XLogP5.95
TPSA235.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.78
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide with MolForge

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Related Compounds

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N-[(2S)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 125463800
N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide
CID 22082988
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
3-amino-4-methoxy-N-(6-oxopiperidin-3-yl)benzamide
CID 55246056
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
(5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)urea;formic acid
CID 158989698
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide?
The IUPAC name of N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide (CID 157298192) is N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide is COc1c(N)ccc2c1C(=O)C[C@@H](NC(C)=O)CC2.COc1c([N+](=O)[O-])cc(Cl)c2c1C(=O)C[C@@H](NC(C)=O)CC2.COc1ccc(Cl)c2c1C(=O)C[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide?
The InChIKey is BBOWPIJRQOALDA-BVLIAJEZSA-N. The full InChI is InChI=1S/C14H15ClN2O5.C14H16ClNO3.C14H18N2O3/c1-7(18)16-8-3-4-9-10(15)6-11(17(20)21)14(22-2)13(9)12(19)5-8;1-8(17)16-9-3-4-10-11(15)5-6-13(19-2)14(10)12(18)7-9;1-8(17)16-10-5-3-9-4-6-11(15)14(19-2)13(9)12(18)7-10/h6,8H,3-5H2,1-2H3,(H,16,18);5-6,9H,3-4,7H2,1-2H3,(H,16,17);4,6,10H,3,5,7,15H2,1-2H3,(H,16,17)/t8-;9-;10-/m000/s1.
What are the key properties of N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide?
N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide has a molecular weight of 870.78 g/mol, XLogP of 5.95, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide is sourced from PubChem (CID 157298192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).