N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide

C22H30N4O3 — CID 91910881

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide
SMILESCOc1cccc(CCC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C22H30N4O3/c1-24(21(27)11-8-16-4-3-5-19(14-16)29-2)18-9-10-20-23-26(15-17-6-7-17)22(28)25(20)13-12-18/h3-5,14,17-18H,6-13,15H2,1-2H3
InChIKeyLMEPGOGQQOHZOY-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.26
Rot. Bonds7

About N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide (PubChem CID 91910881) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide
PubChem CID91910881
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide
SMILESCOc1cccc(CCC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C22H30N4O3/c1-24(21(27)11-8-16-4-3-5-19(14-16)29-2)18-9-10-20-23-26(15-17-6-7-17)22(28)25(20)13-12-18/h3-5,14,17-18H,6-13,15H2,1-2H3
InChIKeyLMEPGOGQQOHZOY-UHFFFAOYSA-N
XLogP2.26
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide (CID 91910881) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide is COc1cccc(CCC(=O)N(C)C2CCc3nn(CC4CC4)c(=O)n3CC2)c1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide?
The InChIKey is LMEPGOGQQOHZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24(21(27)11-8-16-4-3-5-19(14-16)29-2)18-9-10-20-23-26(15-17-6-7-17)22(28)25(20)13-12-18/h3-5,14,17-18H,6-13,15H2,1-2H3.
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide has a molecular weight of 398.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(3-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 91910881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).