(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one

C30H29Cl2F2N3O5 — CID 137497986

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
SMILESCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1)C1(F)CCOCC1
InChIInChI=1S/C30H29Cl2F2N3O5/c1-27(39,29(34)8-10-41-11-9-29)19-12-22-25(23(33)13-19)30(42-17-28(40)6-7-28,18-2-4-20(31)5-3-18)37(26(22)38)16-24-35-14-21(32)15-36-24/h2-5,12-15,39-40H,6-11,16-17H2,1H3/t27?,30-/m1/s1
InChIKeyNKWFYVHKVVJQBQ-DINWUYGQSA-N
MW620.48 g/mol
LogP5.05
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one (PubChem CID 137497986) has the molecular formula C30H29Cl2F2N3O5 and a molecular weight of 620.48 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
PubChem CID137497986
Molecular FormulaC30H29Cl2F2N3O5
Molecular Weight620.48 g/mol
Exact Mass619.15
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
SMILESCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1)C1(F)CCOCC1
InChIInChI=1S/C30H29Cl2F2N3O5/c1-27(39,29(34)8-10-41-11-9-29)19-12-22-25(23(33)13-19)30(42-17-28(40)6-7-28,18-2-4-20(31)5-3-18)37(26(22)38)16-24-35-14-21(32)15-36-24/h2-5,12-15,39-40H,6-11,16-17H2,1H3/t27?,30-/m1/s1
InChIKeyNKWFYVHKVVJQBQ-DINWUYGQSA-N
XLogP5.05
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one (CID 137497986) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one is CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1)C1(F)CCOCC1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?
The InChIKey is NKWFYVHKVVJQBQ-DINWUYGQSA-N. The full InChI is InChI=1S/C30H29Cl2F2N3O5/c1-27(39,29(34)8-10-41-11-9-29)19-12-22-25(23(33)13-19)30(42-17-28(40)6-7-28,18-2-4-20(31)5-3-18)37(26(22)38)16-24-35-14-21(32)15-36-24/h2-5,12-15,39-40H,6-11,16-17H2,1H3/t27?,30-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one has a molecular weight of 620.48 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one is sourced from PubChem (CID 137497986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).