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

C22H21ClN4O2 — CID 9207440

IUPAC(2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C22H21ClN4O2/c23-16-8-9-18-15(11-16)13-19(29-18)22(28)24-17-6-4-5-14(12-17)21-26-25-20-7-2-1-3-10-27(20)21/h4-6,8-9,11-12,19H,1-3,7,10,13H2,(H,24,28)/t19-/m1/s1
InChIKeyUJHCDAPPQSTZAQ-LJQANCHMSA-N
MW408.89 g/mol
LogP4.27
Rot. Bonds3

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

(2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 9207440) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID9207440
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name(2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C22H21ClN4O2/c23-16-8-9-18-15(11-16)13-19(29-18)22(28)24-17-6-4-5-14(12-17)21-26-25-20-7-2-1-3-10-27(20)21/h4-6,8-9,11-12,19H,1-3,7,10,13H2,(H,24,28)/t19-/m1/s1
InChIKeyUJHCDAPPQSTZAQ-LJQANCHMSA-N
XLogP4.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 9207440) is (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is UJHCDAPPQSTZAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-16-8-9-18-15(11-16)13-19(29-18)22(28)24-17-6-4-5-14(12-17)21-26-25-20-7-2-1-3-10-27(20)21/h4-6,8-9,11-12,19H,1-3,7,10,13H2,(H,24,28)/t19-/m1/s1.
What are the key properties of (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9207440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).