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

C20H18ClF2N3O3 — CID 158353793

IUPAC2-[(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
SMILESNC1=N[C@@]2(CCOc3ccc(CC(=O)c4ccc(Cl)cn4)cc32)C(F)(F)COC1
InChIInChI=1S/C20H18ClF2N3O3/c21-13-2-3-15(25-9-13)16(27)8-12-1-4-17-14(7-12)19(5-6-29-17)20(22,23)11-28-10-18(24)26-19/h1-4,7,9H,5-6,8,10-11H2,(H2,24,26)/t19-/m1/s1
InChIKeyGSQFJPUSMYRFHO-LJQANCHMSA-N
MW421.83 g/mol
LogP3.16
Rot. Bonds3

About 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

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 (PubChem CID 158353793) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158353793
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Name2-[(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
SMILESNC1=N[C@@]2(CCOc3ccc(CC(=O)c4ccc(Cl)cn4)cc32)C(F)(F)COC1
InChIInChI=1S/C20H18ClF2N3O3/c21-13-2-3-15(25-9-13)16(27)8-12-1-4-17-14(7-12)19(5-6-29-17)20(22,23)11-28-10-18(24)26-19/h1-4,7,9H,5-6,8,10-11H2,(H2,24,26)/t19-/m1/s1
InChIKeyGSQFJPUSMYRFHO-LJQANCHMSA-N
XLogP3.16
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-6-bromo-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
CID 71059576
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
CID 159455011
CID 159455011
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 58563093
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304201
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;formic acid
CID 159469424
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid
CID 159456669
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
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;formic acid
CID 157310645

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@@]2(CCOc3ccc(CC(=O)c4ccc(Cl)cn4)cc32)C(F)(F)COC1.
What is the InChIKey of 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?
The InChIKey is GSQFJPUSMYRFHO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c21-13-2-3-15(25-9-13)16(27)8-12-1-4-17-14(7-12)19(5-6-29-17)20(22,23)11-28-10-18(24)26-19/h1-4,7,9H,5-6,8,10-11H2,(H2,24,26)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.83 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).