N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C19H17ClN2O2 — CID 6625453

IUPACN-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC1Cn2c(C(=O)NCc3ccccc3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C19H17ClN2O2/c1-12-11-22-16(19(23)21-10-13-5-3-2-4-6-13)9-14-15(20)7-8-17(24-12)18(14)22/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyCJIHGYVCMLCCNH-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.01
Rot. Bonds3

About N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 6625453) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID6625453
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC NameN-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC1Cn2c(C(=O)NCc3ccccc3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C19H17ClN2O2/c1-12-11-22-16(19(23)21-10-13-5-3-2-4-6-13)9-14-15(20)7-8-17(24-12)18(14)22/h2-9,12H,10-11H2,1H3,(H,21,23)
InChIKeyCJIHGYVCMLCCNH-UHFFFAOYSA-N
XLogP4.01
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-{(E)-2-[({[4-Chloro-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10626618
[4-[2-(4-chlorophenoxy)propyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 72187659
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 73437729
2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]amino]acetic acid
CID 118394588
1-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
CID 118737154
6-(3-(4-Chloro-3,5-dimethylphenoxy)propyl)-2,3-dihydro-[1,4]oxazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737155
7-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737157
7-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737158
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
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N-[2-(4-chlorophenoxy)ethyl]-2-quinolinecarboxamide
CID 1811018

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 6625453) is N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC1Cn2c(C(=O)NCc3ccccc3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is CJIHGYVCMLCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-11-22-16(19(23)21-10-13-5-3-2-4-6-13)9-14-15(20)7-8-17(24-12)18(14)22/h2-9,12H,10-11H2,1H3,(H,21,23).
What are the key properties of N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 6625453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).