4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide

C25H28N4O3 — CID 167103644

IUPAC4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc2c(c1)OCc1ccc(C3CNC3)cc1-2)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C25H28N4O3/c26-12-20(29-24(30)25(27)5-7-31-8-6-25)9-16-1-4-21-22-11-17(19-13-28-14-19)2-3-18(22)15-32-23(21)10-16/h1-4,10-11,19-20,28H,5-9,13-15,27H2,(H,29,30)
InChIKeyKXGYOUSRCCMJPV-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.99
Rot. Bonds5

About 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide

4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide (PubChem CID 167103644) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide
PubChem CID167103644
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc2c(c1)OCc1ccc(C3CNC3)cc1-2)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C25H28N4O3/c26-12-20(29-24(30)25(27)5-7-31-8-6-25)9-16-1-4-21-22-11-17(19-13-28-14-19)2-3-18(22)15-32-23(21)10-16/h1-4,10-11,19-20,28H,5-9,13-15,27H2,(H,29,30)
InChIKeyKXGYOUSRCCMJPV-UHFFFAOYSA-N
XLogP1.99
TPSA109.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide
CID 167103193
4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide
CID 167103466
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
CID 163387763
4-amino-N-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide
CID 171048823
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316
(2S)-N-[(1S)-1-cyano-2-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171048777
N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
CID 170283527
4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
CID 177200749
tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103173
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
CID 123707798
N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide
CID 171048746
tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate
CID 170282868

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide (CID 167103644) is 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide is N#CC(Cc1ccc2c(c1)OCc1ccc(C3CNC3)cc1-2)NC(=O)C1(N)CCOCC1.
What is the InChIKey of 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide?
The InChIKey is KXGYOUSRCCMJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c26-12-20(29-24(30)25(27)5-7-31-8-6-25)9-16-1-4-21-22-11-17(19-13-28-14-19)2-3-18(22)15-32-23(21)10-16/h1-4,10-11,19-20,28H,5-9,13-15,27H2,(H,29,30).
What are the key properties of 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide?
4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide is sourced from PubChem (CID 167103644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).