6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one

C20H31N5O3 — CID 45165236

IUPAC6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(Cc2cn[nH]c2)CC1=O
InChIInChI=1S/C20H31N5O3/c26-19-3-1-6-24(19)7-2-8-25-13-18(28-15-16-4-5-16)12-23(14-20(25)27)11-17-9-21-22-10-17/h9-10,16,18H,1-8,11-15H2,(H,21,22)
InChIKeyKCXKVHQMEZIHEN-UHFFFAOYSA-N
MW389.50 g/mol
LogP0.86
Rot. Bonds9

About 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45165236) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
PubChem CID45165236
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(Cc2cn[nH]c2)CC1=O
InChIInChI=1S/C20H31N5O3/c26-19-3-1-6-24(19)7-2-8-25-13-18(28-15-16-4-5-16)12-23(14-20(25)27)11-17-9-21-22-10-17/h9-10,16,18H,1-8,11-15H2,(H,21,22)
InChIKeyKCXKVHQMEZIHEN-UHFFFAOYSA-N
XLogP0.86
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 45161920
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 45165413
(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26134558
6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 45159550
4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163636
4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 45159349
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 125159596
4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163738
(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26227058
[5-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673651
4-(hydroxymethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-2-one
CID 168663026

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one (CID 45165236) is 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one is O=C1CCCN1CCCN1CC(OCC2CC2)CN(Cc2cn[nH]c2)CC1=O.
What is the InChIKey of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is KCXKVHQMEZIHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c26-19-3-1-6-24(19)7-2-8-25-13-18(28-15-16-4-5-16)12-23(14-20(25)27)11-17-9-21-22-10-17/h9-10,16,18H,1-8,11-15H2,(H,21,22).
What are the key properties of 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 389.50 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45165236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).