4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide

C22H22FN3O3 — CID 167103466

IUPAC4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide
SMILESN#C[C@H](Cc1ccc2c(c1)COc1cc(F)ccc1-2)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C22H22FN3O3/c23-16-2-4-19-18-3-1-14(9-15(18)13-29-20(19)11-16)10-17(12-24)26-21(27)22(25)5-7-28-8-6-22/h1-4,9,11,17H,5-8,10,13,25H2,(H,26,27)/t17-/m0/s1
InChIKeyNNNQYULCBPZNSV-KRWDZBQOSA-N
MW395.43 g/mol
LogP2.44
Rot. Bonds4

About 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide

4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide (PubChem CID 167103466) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide
PubChem CID167103466
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide
SMILESN#C[C@H](Cc1ccc2c(c1)COc1cc(F)ccc1-2)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C22H22FN3O3/c23-16-2-4-19-18-3-1-14(9-15(18)13-29-20(19)11-16)10-17(12-24)26-21(27)22(25)5-7-28-8-6-22/h1-4,9,11,17H,5-8,10,13,25H2,(H,26,27)/t17-/m0/s1
InChIKeyNNNQYULCBPZNSV-KRWDZBQOSA-N
XLogP2.44
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide with MolForge

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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-[(1R)-1-cyano-2-(3-fluoro-6-methyl-7-oxo-5H-benzo[d][2]benzazepin-9-yl)ethyl]oxane-4-carboxamide
CID 171048823
4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide
CID 167103644
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
CID 163387763
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316
N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
CID 170283527
(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 86721376
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115295213
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
(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)methanol
CID 167103391
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-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide (CID 167103466) is 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide is N#C[C@H](Cc1ccc2c(c1)COc1cc(F)ccc1-2)NC(=O)C1(N)CCOCC1.
What is the InChIKey of 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide?
The InChIKey is NNNQYULCBPZNSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-16-2-4-19-18-3-1-14(9-15(18)13-29-20(19)11-16)10-17(12-24)26-21(27)22(25)5-7-28-8-6-22/h1-4,9,11,17H,5-8,10,13,25H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide?
4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 167103466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).