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

C22H24ClF3N4O — CID 66547488

IUPAC(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)C1(F)F
InChIInChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1
InChIKeyQEQRMWYXLWHPTH-FBLFFUNLSA-N
MW452.91 g/mol
LogP4.99
Rot. Bonds3

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

(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547488) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547488
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC Name(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)C1(F)F
InChIInChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1
InChIKeyQEQRMWYXLWHPTH-FBLFFUNLSA-N
XLogP4.99
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547488) is (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is QEQRMWYXLWHPTH-FBLFFUNLSA-N. The full InChI is InChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1.
What are the key properties of (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 452.91 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).