N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide

C18H17N3O3 — CID 786218

IUPACN-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C18H17N3O3/c1-10(22)21-12-7-5-11(6-8-12)16-13(9-19)18(20)24-15-4-2-3-14(23)17(15)16/h5-8,16H,2-4,20H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyYSCLEJXHKFMINQ-INIZCTEOSA-N
MW323.35 g/mol
LogP2.46
Rot. Bonds2

About N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide

N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide (PubChem CID 786218) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
PubChem CID786218
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C18H17N3O3/c1-10(22)21-12-7-5-11(6-8-12)16-13(9-19)18(20)24-15-4-2-3-14(23)17(15)16/h5-8,16H,2-4,20H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyYSCLEJXHKFMINQ-INIZCTEOSA-N
XLogP2.46
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide with MolForge

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Related Compounds

(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 1068125
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 1132567
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132954

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide (CID 786218) is N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1.
What is the InChIKey of N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?
The InChIKey is YSCLEJXHKFMINQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-10(22)21-12-7-5-11(6-8-12)16-13(9-19)18(20)24-15-4-2-3-14(23)17(15)16/h5-8,16H,2-4,20H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide?
N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide has a molecular weight of 323.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide is sourced from PubChem (CID 786218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).