6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C20H22N4O2 — CID 134807695

IUPAC6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESN#Cc1cccc(CN2CCc3nc(C(=O)NCC4CC4)oc3CC2)c1
InChIInChI=1S/C20H22N4O2/c21-11-15-2-1-3-16(10-15)13-24-8-6-17-18(7-9-24)26-20(23-17)19(25)22-12-14-4-5-14/h1-3,10,14H,4-9,12-13H2,(H,22,25)
InChIKeyGMSQODLDKQODBM-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.29
Rot. Bonds5

About 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807695) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807695
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESN#Cc1cccc(CN2CCc3nc(C(=O)NCC4CC4)oc3CC2)c1
InChIInChI=1S/C20H22N4O2/c21-11-15-2-1-3-16(10-15)13-24-8-6-17-18(7-9-24)26-20(23-17)19(25)22-12-14-4-5-14/h1-3,10,14H,4-9,12-13H2,(H,22,25)
InChIKeyGMSQODLDKQODBM-UHFFFAOYSA-N
XLogP2.29
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide with MolForge

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Related Compounds

N-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 56708357
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
N-[[(3S)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230202
N-[[(3R)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230201
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
N-benzyl-7-[(3-cyanophenyl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
CID 134806201
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807695) is 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is N#Cc1cccc(CN2CCc3nc(C(=O)NCC4CC4)oc3CC2)c1.
What is the InChIKey of 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is GMSQODLDKQODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-11-15-2-1-3-16(10-15)13-24-8-6-17-18(7-9-24)26-20(23-17)19(25)22-12-14-4-5-14/h1-3,10,14H,4-9,12-13H2,(H,22,25).
What are the key properties of 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).