5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile

C19H16F2N4O2 — CID 71617969

IUPAC5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc3c(c2)[C@@]2(CCO3)N=C(N)COCC2(F)F)c1
InChIInChI=1S/C19H16F2N4O2/c20-19(21)11-26-10-17(23)25-18(19)3-4-27-16-2-1-13(6-15(16)18)14-5-12(7-22)8-24-9-14/h1-2,5-6,8-9H,3-4,10-11H2,(H2,23,25)/t18-/m1/s1
InChIKeyIOKJOEMHYIFCKD-GOSISDBHSA-N
MW370.36 g/mol
LogP2.62
Rot. Bonds1

About 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile

5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile (PubChem CID 71617969) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile
PubChem CID71617969
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc3c(c2)[C@@]2(CCO3)N=C(N)COCC2(F)F)c1
InChIInChI=1S/C19H16F2N4O2/c20-19(21)11-26-10-17(23)25-18(19)3-4-27-16-2-1-13(6-15(16)18)14-5-12(7-22)8-24-9-14/h1-2,5-6,8-9H,3-4,10-11H2,(H2,23,25)/t18-/m1/s1
InChIKeyIOKJOEMHYIFCKD-GOSISDBHSA-N
XLogP2.62
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-6-bromo-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
CID 71059576
5-[(8R)-2'-amino-5,5,5',5'-tetrafluorospiro[6,7-dihydronaphthalene-8,4'-6H-1,3-oxazine]-2-yl]pyridine-3-carbonitrile
CID 71059889
5',5'-difluoro-6-(5-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine
CID 71059678
(4R)-6-(5-chloro-3-pyridinyl)-6',6'-difluoro-2-phenylspiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
CID 71059566
2-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]-1-(5-chloro-2-pyridinyl)ethanone
CID 158353793
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950065
5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 143834826
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 86279218
5-[3-[(5R,6R)-2-amino-5-fluoro-6-methyl-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71014867
5',5'-difluoro-5-pyrimidin-5-ylspiro[1,2-dihydroindene-3,4'-6H-1,3-oxazine]-2'-amine
CID 71059375
(4R)-1,1,5',5'-tetrafluoro-6-(5-isocyano-3-pyridinyl)spiro[2,3-dihydronaphthalene-4,4'-6H-1,3-oxazine]-2'-amine
CID 123331801

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile (CID 71617969) is 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc3c(c2)[C@@]2(CCO3)N=C(N)COCC2(F)F)c1.
What is the InChIKey of 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile?
The InChIKey is IOKJOEMHYIFCKD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c20-19(21)11-26-10-17(23)25-18(19)3-4-27-16-2-1-13(6-15(16)18)14-5-12(7-22)8-24-9-14/h1-2,5-6,8-9H,3-4,10-11H2,(H2,23,25)/t18-/m1/s1.
What are the key properties of 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile?
5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile has a molecular weight of 370.36 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71617969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).