(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide

C16H22N6O3 — CID 125448692

IUPAC(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide
SMILESO=C(NCc1cccc(-c2nn[nH]n2)c1)N1CCC[C@](O)(CO)CC1
InChIInChI=1S/C16H22N6O3/c23-11-16(25)5-2-7-22(8-6-16)15(24)17-10-12-3-1-4-13(9-12)14-18-20-21-19-14/h1,3-4,9,23,25H,2,5-8,10-11H2,(H,17,24)(H,18,19,20,21)/t16-/m1/s1
InChIKeyAZHKCQUCOIHRFE-MRXNPFEDSA-N
MW346.39 g/mol
LogP0.29
Rot. Bonds4

About (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide

(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide (PubChem CID 125448692) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide
PubChem CID125448692
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide
SMILESO=C(NCc1cccc(-c2nn[nH]n2)c1)N1CCC[C@](O)(CO)CC1
InChIInChI=1S/C16H22N6O3/c23-11-16(25)5-2-7-22(8-6-16)15(24)17-10-12-3-1-4-13(9-12)14-18-20-21-19-14/h1,3-4,9,23,25H,2,5-8,10-11H2,(H,17,24)(H,18,19,20,21)/t16-/m1/s1
InChIKeyAZHKCQUCOIHRFE-MRXNPFEDSA-N
XLogP0.29
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide?
The IUPAC name of (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide (CID 125448692) is (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide?
The canonical SMILES for (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide is O=C(NCc1cccc(-c2nn[nH]n2)c1)N1CCC[C@](O)(CO)CC1.
What is the InChIKey of (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide?
The InChIKey is AZHKCQUCOIHRFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N6O3/c23-11-16(25)5-2-7-22(8-6-16)15(24)17-10-12-3-1-4-13(9-12)14-18-20-21-19-14/h1,3-4,9,23,25H,2,5-8,10-11H2,(H,17,24)(H,18,19,20,21)/t16-/m1/s1.
What are the key properties of (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide?
(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 125448692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).