(2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide

C22H30N4O2 — CID 164632712

IUPAC(2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
SMILESCCN(Cc1cnn(CC)c1)C(=O)[C@@H]1CCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H30N4O2/c1-3-24(15-19-14-23-25(4-2)16-19)22(28)20-12-8-9-13-21(27)26(20)17-18-10-6-5-7-11-18/h5-7,10-11,14,16,20H,3-4,8-9,12-13,15,17H2,1-2H3/t20-/m0/s1
InChIKeyMUUXPYGLHUFBAG-FQEVSTJZSA-N
MW382.51 g/mol
LogP3.22
Rot. Bonds7

About (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide

(2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide (PubChem CID 164632712) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
PubChem CID164632712
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
SMILESCCN(Cc1cnn(CC)c1)C(=O)[C@@H]1CCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H30N4O2/c1-3-24(15-19-14-23-25(4-2)16-19)22(28)20-12-8-9-13-21(27)26(20)17-18-10-6-5-7-11-18/h5-7,10-11,14,16,20H,3-4,8-9,12-13,15,17H2,1-2H3/t20-/m0/s1
InChIKeyMUUXPYGLHUFBAG-FQEVSTJZSA-N
XLogP3.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide (CID 164632712) is (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide is CCN(Cc1cnn(CC)c1)C(=O)[C@@H]1CCCCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
The InChIKey is MUUXPYGLHUFBAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-24(15-19-14-23-25(4-2)16-19)22(28)20-12-8-9-13-21(27)26(20)17-18-10-6-5-7-11-18/h5-7,10-11,14,16,20H,3-4,8-9,12-13,15,17H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
(2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 164632712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).