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

C21H25N3O3 — CID 134806901

IUPACN-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCC1CC1)c1nc2c(o1)CCN(Cc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C21H25N3O3/c25-20(22-12-14-1-2-14)21-23-17-5-8-24(9-6-19(17)27-21)13-15-3-4-18-16(11-15)7-10-26-18/h3-4,11,14H,1-2,5-10,12-13H2,(H,22,25)
InChIKeyNFDCHSCFDYPBGO-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.35
Rot. Bonds5

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

N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806901) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806901
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCC1CC1)c1nc2c(o1)CCN(Cc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C21H25N3O3/c25-20(22-12-14-1-2-14)21-23-17-5-8-24(9-6-19(17)27-21)13-15-3-4-18-16(11-15)7-10-26-18/h3-4,11,14H,1-2,5-10,12-13H2,(H,22,25)
InChIKeyNFDCHSCFDYPBGO-UHFFFAOYSA-N
XLogP2.35
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[(2-methylphenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807447
6-[(2,5-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805892
6-[(3-fluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806224
6-[(2,6-difluorophenyl)methyl]-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806925
N-[(3-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807980
N-[(3-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809290
N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
CID 91921139
[6-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
CID 134808934
6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805535
6-(cyclohexylmethyl)-N-(2-phenoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805915
[6-[(2-Methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
CID 134806246
6-[(2-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807194

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806901) is N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCC1CC1)c1nc2c(o1)CCN(Cc1ccc3c(c1)CCO3)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is NFDCHSCFDYPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(22-12-14-1-2-14)21-23-17-5-8-24(9-6-19(17)27-21)13-15-3-4-18-16(11-15)7-10-26-18/h3-4,11,14H,1-2,5-10,12-13H2,(H,22,25).
What are the key properties of N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).