(3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid

C20H28N4O4 — CID 154914039

IUPAC(3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESO=C(c1cc(C2CC2)no1)N1CCCN(CCCn2cccc2)CC1.O=CO
InChIInChI=1S/C19H26N4O2.CH2O2/c24-19(18-15-17(20-25-18)16-5-6-16)23-12-4-11-22(13-14-23)10-3-9-21-7-1-2-8-21;2-1-3/h1-2,7-8,15-16H,3-6,9-14H2;1H,(H,2,3)
InChIKeyAUFLETKOIKYVMM-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.29
Rot. Bonds6

About (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid

(3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154914039) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154914039
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESO=C(c1cc(C2CC2)no1)N1CCCN(CCCn2cccc2)CC1.O=CO
InChIInChI=1S/C19H26N4O2.CH2O2/c24-19(18-15-17(20-25-18)16-5-6-16)23-12-4-11-22(13-14-23)10-3-9-21-7-1-2-8-21;2-1-3/h1-2,7-8,15-16H,3-6,9-14H2;1H,(H,2,3)
InChIKeyAUFLETKOIKYVMM-UHFFFAOYSA-N
XLogP2.29
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-[1-(3-phenylpropyl)piperidin-4-yl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 92574689
(3-cyclopropyl-1,2-oxazol-5-yl)-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 135117274
morpholin-4-yl-[3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-5-yl]methanone
CID 92574714
[3-[(3R)-1-benzylpiperidin-3-yl]-1,2-oxazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 92574813
[3-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 92577412
[3-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 92568123
[3-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 92568102
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
1-[4-[3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 110229079
(3-cyclopropyl-1,2-oxazol-5-yl)-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 97191970
[3-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 92599802
(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 171321520

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid (CID 154914039) is (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid is O=C(c1cc(C2CC2)no1)N1CCCN(CCCn2cccc2)CC1.O=CO.
What is the InChIKey of (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is AUFLETKOIKYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.CH2O2/c24-19(18-15-17(20-25-18)16-5-6-16)23-12-4-11-22(13-14-23)10-3-9-21-7-1-2-8-21;2-1-3/h1-2,7-8,15-16H,3-6,9-14H2;1H,(H,2,3).
What are the key properties of (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid?
(3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 388.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1,2-oxazol-5-yl)-[4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154914039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).