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

C20H20ClF3N4O — CID 66547319

IUPAC(5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(N[C@@H]3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1
InChIKeyMRMHPBKPLSGSSO-VQIMIIECSA-N
MW424.85 g/mol
LogP4.21
Rot. Bonds3

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

(5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 66547319) has the molecular formula C20H20ClF3N4O and a molecular weight of 424.85 g/mol. Its IUPAC name is (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID66547319
Molecular FormulaC20H20ClF3N4O
Molecular Weight424.85 g/mol
Exact Mass424.13
IUPAC Name(5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(N[C@@H]3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1
InChIKeyMRMHPBKPLSGSSO-VQIMIIECSA-N
XLogP4.21
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (CID 66547319) is (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is C[C@]1(c2cc(N[C@@H]3CCc4cc(Cl)cnc43)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is MRMHPBKPLSGSSO-VQIMIIECSA-N. The full InChI is InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1.
What are the key properties of (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 424.85 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[[(7R)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).