N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide

C23H27N5O3 — CID 133115221

IUPACN-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nnc2n1CCN(C(=O)[C@@H]1C[C@H]3C=C[C@@H]1C3)CC2
InChIInChI=1S/C23H27N5O3/c1-31-19-5-3-2-4-17(19)22(29)24-14-21-26-25-20-8-9-27(10-11-28(20)21)23(30)18-13-15-6-7-16(18)12-15/h2-7,15-16,18H,8-14H2,1H3,(H,24,29)/t15-,16+,18+/m0/s1
InChIKeyXFWSQSPVKPAJRQ-LZLYRXPVSA-N
MW421.50 g/mol
LogP1.81
Rot. Bonds5

About N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide

N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide (PubChem CID 133115221) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
PubChem CID133115221
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nnc2n1CCN(C(=O)[C@@H]1C[C@H]3C=C[C@@H]1C3)CC2
InChIInChI=1S/C23H27N5O3/c1-31-19-5-3-2-4-17(19)22(29)24-14-21-26-25-20-8-9-27(10-11-28(20)21)23(30)18-13-15-6-7-16(18)12-15/h2-7,15-16,18H,8-14H2,1H3,(H,24,29)/t15-,16+,18+/m0/s1
InChIKeyXFWSQSPVKPAJRQ-LZLYRXPVSA-N
XLogP1.81
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide with MolForge

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Related Compounds

2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
CID 118759606
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 42323543
N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 26358650
3-(2-methoxyphenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 46977682
2-methoxy-N-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]benzamide
CID 113081619
2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 36866031
N-[[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 31015466
N-[[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 29211334
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxybenzamide
CID 110787049

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide (CID 133115221) is N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc2n1CCN(C(=O)[C@@H]1C[C@H]3C=C[C@@H]1C3)CC2.
What is the InChIKey of N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
The InChIKey is XFWSQSPVKPAJRQ-LZLYRXPVSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-31-19-5-3-2-4-17(19)22(29)24-14-21-26-25-20-8-9-27(10-11-28(20)21)23(30)18-13-15-6-7-16(18)12-15/h2-7,15-16,18H,8-14H2,1H3,(H,24,29)/t15-,16+,18+/m0/s1.
What are the key properties of N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 421.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 133115221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).