N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide

C20H18N2O4 — CID 7526617

IUPACN-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C(=O)N2CCCc3cc(NC(=O)c4ccc5c(c4)OCO5)cc1c32
InChIInChI=1S/C20H18N2O4/c1-11-15-9-14(7-12-3-2-6-22(18(12)15)20(11)24)21-19(23)13-4-5-16-17(8-13)26-10-25-16/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyKHDQRKXWZNLTGJ-NSHDSACASA-N
MW350.37 g/mol
LogP3.06
Rot. Bonds2

About N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide

N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7526617) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID7526617
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C(=O)N2CCCc3cc(NC(=O)c4ccc5c(c4)OCO5)cc1c32
InChIInChI=1S/C20H18N2O4/c1-11-15-9-14(7-12-3-2-6-22(18(12)15)20(11)24)21-19(23)13-4-5-16-17(8-13)26-10-25-16/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyKHDQRKXWZNLTGJ-NSHDSACASA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzamide
CID 7526625
N-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-3-(trifluoromethyl)benzamide
CID 7526568
2-fluoro-N-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzamide
CID 7526566
methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate
CID 7526641
N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)butanamide
CID 18577989
2-chloro-6-fluoro-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzamide
CID 7526639
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 7658024
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7686735
N-[(2-methoxyphenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide
CID 51468135
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 27557623
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110666657
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 27549201

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide (CID 7526617) is N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide is C[C@@H]1C(=O)N2CCCc3cc(NC(=O)c4ccc5c(c4)OCO5)cc1c32.
What is the InChIKey of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KHDQRKXWZNLTGJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H18N2O4/c1-11-15-9-14(7-12-3-2-6-22(18(12)15)20(11)24)21-19(23)13-4-5-16-17(8-13)26-10-25-16/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7526617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).