4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide

C22H21F2N3O3 — CID 167103193

IUPAC4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide
SMILESN#C[C@@H](Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C22H21F2N3O3/c23-18-9-14-12-30-20-8-13(1-2-16(20)17(14)10-19(18)24)7-15(11-25)27-21(28)22(26)3-5-29-6-4-22/h1-2,8-10,15H,3-7,12,26H2,(H,27,28)/t15-/m1/s1
InChIKeyKCHXEGIFBKYRSV-OAHLLOKOSA-N
MW413.42 g/mol
LogP2.58
Rot. Bonds4

About 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide

4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 167103193) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide
PubChem CID167103193
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide
SMILESN#C[C@@H](Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C22H21F2N3O3/c23-18-9-14-12-30-20-8-13(1-2-16(20)17(14)10-19(18)24)7-15(11-25)27-21(28)22(26)3-5-29-6-4-22/h1-2,8-10,15H,3-7,12,26H2,(H,27,28)/t15-/m1/s1
InChIKeyKCHXEGIFBKYRSV-OAHLLOKOSA-N
XLogP2.58
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide (CID 167103193) is 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide is N#C[C@@H](Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC(=O)C1(N)CCOCC1.
What is the InChIKey of 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is KCHXEGIFBKYRSV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c23-18-9-14-12-30-20-8-13(1-2-16(20)17(14)10-19(18)24)7-15(11-25)27-21(28)22(26)3-5-29-6-4-22/h1-2,8-10,15H,3-7,12,26H2,(H,27,28)/t15-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide?
4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 167103193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).