(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide

C18H22N4O2 — CID 41037295

IUPAC(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCO1
InChIInChI=1S/C18H22N4O2/c23-18(15-5-4-12-24-15)19-14-9-7-13(8-10-14)17-21-20-16-6-2-1-3-11-22(16)17/h7-10,15H,1-6,11-12H2,(H,19,23)/t15-/m1/s1
InChIKeyNWSBBQFICFDMCC-OAHLLOKOSA-N
MW326.40 g/mol
LogP2.79
Rot. Bonds3

About (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide

(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide (PubChem CID 41037295) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
PubChem CID41037295
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCO1
InChIInChI=1S/C18H22N4O2/c23-18(15-5-4-12-24-15)19-14-9-7-13(8-10-14)17-21-20-16-6-2-1-3-11-22(16)17/h7-10,15H,1-6,11-12H2,(H,19,23)/t15-/m1/s1
InChIKeyNWSBBQFICFDMCC-OAHLLOKOSA-N
XLogP2.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
(2R)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 9468363
(1S)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohex-3-ene-1-carboxamide
CID 8502877
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
(2R)-4-acetyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41190203
N-[4-(azepan-1-yl)phenyl]oxolane-2-carboxamide
CID 51197534
1-cyclopropyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 7941844
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
(2R,3R)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25469393
(3S)-1-(4-chlorobenzoyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
CID 41134061
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17453593
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide (CID 41037295) is (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCO1.
What is the InChIKey of (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide?
The InChIKey is NWSBBQFICFDMCC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(15-5-4-12-24-15)19-14-9-7-13(8-10-14)17-21-20-16-6-2-1-3-11-22(16)17/h7-10,15H,1-6,11-12H2,(H,19,23)/t15-/m1/s1.
What are the key properties of (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide?
(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 41037295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).