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

C23H21ClN4O2 — CID 36947668

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)C1=Cc2ccccc2OC1
InChIInChI=1S/C23H21ClN4O2/c24-19-10-9-17(13-18(19)22-27-26-21-8-2-1-5-11-28(21)22)25-23(29)16-12-15-6-3-4-7-20(15)30-14-16/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14H2,(H,25,29)
InChIKeyDRYCSKHAQYPTIX-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.74
Rot. Bonds3

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

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide (PubChem CID 36947668) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide
PubChem CID36947668
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)C1=Cc2ccccc2OC1
InChIInChI=1S/C23H21ClN4O2/c24-19-10-9-17(13-18(19)22-27-26-21-8-2-1-5-11-28(21)22)25-23(29)16-12-15-6-3-4-7-20(15)30-14-16/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14H2,(H,25,29)
InChIKeyDRYCSKHAQYPTIX-UHFFFAOYSA-N
XLogP4.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
CID 36938964
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
CID 112813271
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzothiophene-3-carboxamide
CID 112813550
2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
CID 46550109
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 36938644
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
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 36939455
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide (CID 36947668) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide is O=C(Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1)C1=Cc2ccccc2OC1.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide?
The InChIKey is DRYCSKHAQYPTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-19-10-9-17(13-18(19)22-27-26-21-8-2-1-5-11-28(21)22)25-23(29)16-12-15-6-3-4-7-20(15)30-14-16/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14H2,(H,25,29).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 36947668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).