(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H28N2O4 — CID 95545466

IUPAC(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CCC(=O)N1CC1CC1
InChIInChI=1S/C21H28N2O4/c1-14(2)17-12-22(8-7-20(24)23(17)11-15-3-4-15)21(25)10-16-5-6-18-19(9-16)27-13-26-18/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3/t17-/m0/s1
InChIKeyIFKMIZNRYQQQFZ-KRWDZBQOSA-N
MW372.47 g/mol
LogP2.45
Rot. Bonds5

About (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95545466) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95545466
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CCC(=O)N1CC1CC1
InChIInChI=1S/C21H28N2O4/c1-14(2)17-12-22(8-7-20(24)23(17)11-15-3-4-15)21(25)10-16-5-6-18-19(9-16)27-13-26-18/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3/t17-/m0/s1
InChIKeyIFKMIZNRYQQQFZ-KRWDZBQOSA-N
XLogP2.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95564092
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11130061
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95713276
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56895019
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97286189

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95545466) is (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CCC(=O)N1CC1CC1.
What is the InChIKey of (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is IFKMIZNRYQQQFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)17-12-22(8-7-20(24)23(17)11-15-3-4-15)21(25)10-16-5-6-18-19(9-16)27-13-26-18/h5-6,9,14-15,17H,3-4,7-8,10-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 372.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95545466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).