2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one

C27H22ClF3N2O4 — CID 153301720

IUPAC2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(F)c2CCN1c1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H22ClF3N2O4/c28-17-6-9-23-21(14-17)26(37,15-34)27(30,31)11-13-33(23)24(35)16-4-7-18(8-5-16)32-12-10-19-20(25(32)36)2-1-3-22(19)29/h1-9,14,34,37H,10-13,15H2/t26-/m0/s1
InChIKeyPDGNKUCFXAURPX-SANMLTNESA-N
MW530.93 g/mol
LogP4.55
Rot. Bonds3

About 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one

2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 153301720) has the molecular formula C27H22ClF3N2O4 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID153301720
Molecular FormulaC27H22ClF3N2O4
Molecular Weight530.93 g/mol
Exact Mass530.12
IUPAC Name2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(F)c2CCN1c1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H22ClF3N2O4/c28-17-6-9-23-21(14-17)26(37,15-34)27(30,31)11-13-33(23)24(35)16-4-7-18(8-5-16)32-12-10-19-20(25(32)36)2-1-3-22(19)29/h1-9,14,34,37H,10-13,15H2/t26-/m0/s1
InChIKeyPDGNKUCFXAURPX-SANMLTNESA-N
XLogP4.55
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one (CID 153301720) is 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one is O=C1c2cccc(F)c2CCN1c1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is PDGNKUCFXAURPX-SANMLTNESA-N. The full InChI is InChI=1S/C27H22ClF3N2O4/c28-17-6-9-23-21(14-17)26(37,15-34)27(30,31)11-13-33(23)24(35)16-4-7-18(8-5-16)32-12-10-19-20(25(32)36)2-1-3-22(19)29/h1-9,14,34,37H,10-13,15H2/t26-/m0/s1.
What are the key properties of 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one?
2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 530.93 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 153301720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).