4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one

C20H32N4O — CID 56870343

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
SMILESCC(C)c1nccc(CN2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1
InChIInChI=1S/C20H32N4O/c1-14(2)18-13-23(10-8-19(25)24(18)11-16-5-6-16)12-17-7-9-21-20(22-17)15(3)4/h7,9,14-16,18H,5-6,8,10-13H2,1-4H3
InChIKeyBKIVQGMBMSFAJE-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.07
Rot. Bonds6

About 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 56870343) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID56870343
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
SMILESCC(C)c1nccc(CN2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1
InChIInChI=1S/C20H32N4O/c1-14(2)18-13-23(10-8-19(25)24(18)11-16-5-6-16)12-17-7-9-21-20(22-17)15(3)4/h7,9,14-16,18H,5-6,8,10-13H2,1-4H3
InChIKeyBKIVQGMBMSFAJE-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95525331
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one
CID 95543216
(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553813
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95502484
(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95476404
4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56864854
3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
CID 56866045
2-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95455732
N-[[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 95209422
(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95445373
5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 56864121

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one (CID 56870343) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one is CC(C)c1nccc(CN2CCC(=O)N(CC3CC3)C(C(C)C)C2)n1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is BKIVQGMBMSFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-14(2)18-13-23(10-8-19(25)24(18)11-16-5-6-16)12-17-7-9-21-20(22-17)15(3)4/h7,9,14-16,18H,5-6,8,10-13H2,1-4H3.
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 344.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56870343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).