(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide

C16H20N4O3 — CID 97273126

IUPAC(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccn[nH]2)cc1)N1CCOC[C@H](CO)C1
InChIInChI=1S/C16H20N4O3/c21-10-12-9-20(7-8-23-11-12)16(22)18-14-3-1-13(2-4-14)15-5-6-17-19-15/h1-6,12,21H,7-11H2,(H,17,19)(H,18,22)/t12-/m0/s1
InChIKeyJESKXHVZWYBBFJ-LBPRGKRZSA-N
MW316.36 g/mol
LogP1.55
Rot. Bonds3

About (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide

(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide (PubChem CID 97273126) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
PubChem CID97273126
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1ccc(-c2ccn[nH]2)cc1)N1CCOC[C@H](CO)C1
InChIInChI=1S/C16H20N4O3/c21-10-12-9-20(7-8-23-11-12)16(22)18-14-3-1-13(2-4-14)15-5-6-17-19-15/h1-6,12,21H,7-11H2,(H,17,19)(H,18,22)/t12-/m0/s1
InChIKeyJESKXHVZWYBBFJ-LBPRGKRZSA-N
XLogP1.55
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
methyl 2-[(3S)-1-[[4-(1H-pyrazol-5-yl)phenyl]carbamoyl]pyrrolidin-3-yl]acetate
CID 97276550
(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97453775
6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
CID 72918711
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
CID 97279682
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869
(6S)-6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
CID 97446127
(2R)-2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]morpholine-4-carboxamide
CID 95158455
(2S)-2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]morpholine-4-carboxamide
CID 95158456
(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 125179098
6-[(dimethylamino)methyl]-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 72913280
2-(cyclopropylmethoxy)-N-[4-(1H-pyrazol-5-yl)phenyl]acetamide
CID 51081144

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide (CID 97273126) is (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide is O=C(Nc1ccc(-c2ccn[nH]2)cc1)N1CCOC[C@H](CO)C1.
What is the InChIKey of (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is JESKXHVZWYBBFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-10-12-9-20(7-8-23-11-12)16(22)18-14-3-1-13(2-4-14)15-5-6-17-19-15/h1-6,12,21H,7-11H2,(H,17,19)(H,18,22)/t12-/m0/s1.
What are the key properties of (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide?
(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97273126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).