1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one

C30H26Cl3F3N4O5S — CID 177238312

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)CN(C(=O)c1c(Sc3c(Cl)ccc(CO)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H26Cl3F3N4O5S/c1-45-25-19(40-8-2-7-39(29(40)44)16-4-5-16)9-15-11-38(12-17(15)24(25)34)28(43)22-20(10-21(30(33,35)36)37-27(22)42)46-26-18(31)6-3-14(13-41)23(26)32/h3,6,9-10,16,41H,2,4-5,7-8,11-13H2,1H3,(H,37,42)
InChIKeyPKYAAFDOXQYOQQ-UHFFFAOYSA-N
MW717.98 g/mol
LogP6.71
Rot. Bonds8

About 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one (PubChem CID 177238312) has the molecular formula C30H26Cl3F3N4O5S and a molecular weight of 717.98 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
PubChem CID177238312
Molecular FormulaC30H26Cl3F3N4O5S
Molecular Weight717.98 g/mol
Exact Mass716.06
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)CN(C(=O)c1c(Sc3c(Cl)ccc(CO)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H26Cl3F3N4O5S/c1-45-25-19(40-8-2-7-39(29(40)44)16-4-5-16)9-15-11-38(12-17(15)24(25)34)28(43)22-20(10-21(30(33,35)36)37-27(22)42)46-26-18(31)6-3-14(13-41)23(26)32/h3,6,9-10,16,41H,2,4-5,7-8,11-13H2,1H3,(H,37,42)
InChIKeyPKYAAFDOXQYOQQ-UHFFFAOYSA-N
XLogP6.71
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one (CID 177238312) is 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one is COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)CN(C(=O)c1c(Sc3c(Cl)ccc(CO)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
The InChIKey is PKYAAFDOXQYOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3F3N4O5S/c1-45-25-19(40-8-2-7-39(29(40)44)16-4-5-16)9-15-11-38(12-17(15)24(25)34)28(43)22-20(10-21(30(33,35)36)37-27(22)42)46-26-18(31)6-3-14(13-41)23(26)32/h3,6,9-10,16,41H,2,4-5,7-8,11-13H2,1H3,(H,37,42).
What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one?
1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one has a molecular weight of 717.98 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]-3-cyclopropyl-1,3-diazinan-2-one is sourced from PubChem (CID 177238312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).