(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one

C18H24N4O — CID 124884053

IUPAC(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
SMILESCCn1nccc1CCN1CCNC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H24N4O/c1-2-22-16(8-10-20-22)9-12-21-13-11-19-18(23)14-17(21)15-6-4-3-5-7-15/h3-8,10,17H,2,9,11-14H2,1H3,(H,19,23)/t17-/m1/s1
InChIKeyVDVACIKXBFPQTH-QGZVFWFLSA-N
MW312.42 g/mol
LogP2.01
Rot. Bonds5

About (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one

(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 124884053) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID124884053
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
SMILESCCn1nccc1CCN1CCNC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H24N4O/c1-2-22-16(8-10-20-22)9-12-21-13-11-19-18(23)14-17(21)15-6-4-3-5-7-15/h3-8,10,17H,2,9,11-14H2,1H3,(H,19,23)/t17-/m1/s1
InChIKeyVDVACIKXBFPQTH-QGZVFWFLSA-N
XLogP2.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-4-methyl-2-phenylpiperazine
CID 124883835
1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one
CID 122137393
methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
CID 97062578
(7S)-1-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 94498475
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 56819980
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 47069601
(7R)-1-[2-(4-chlorophenoxy)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 94547005
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124858183
7-phenyl-1-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 119930634
7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
CID 139002085
7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
CID 71880430
1-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 166305180

Frequently Asked Questions

What is the IUPAC name of (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one (CID 124884053) is (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one is CCn1nccc1CCN1CCNC(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is VDVACIKXBFPQTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-22-16(8-10-20-22)9-12-21-13-11-19-18(23)14-17(21)15-6-4-3-5-7-15/h3-8,10,17H,2,9,11-14H2,1H3,(H,19,23)/t17-/m1/s1.
What are the key properties of (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one?
(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 312.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 124884053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).