(5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

C20H21ClF2N4O — CID 66547140

IUPAC(5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1
InChIKeyLLVAUXCCVYNQFH-KKOVZHJLSA-N
MW406.86 g/mol
LogP3.91
Rot. Bonds3

About (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

(5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 66547140) has the molecular formula C20H21ClF2N4O and a molecular weight of 406.86 g/mol. Its IUPAC name is (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID66547140
Molecular FormulaC20H21ClF2N4O
Molecular Weight406.86 g/mol
Exact Mass406.14
IUPAC Name(5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1
InChIKeyLLVAUXCCVYNQFH-KKOVZHJLSA-N
XLogP3.91
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 66547140) is (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is LLVAUXCCVYNQFH-KKOVZHJLSA-N. The full InChI is InChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1.
What are the key properties of (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 406.86 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).