1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one

C27H24Cl3F2N5O4S — CID 177238378

IUPAC1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESCOc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(CN)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C27H24Cl3F2N5O4S/c1-41-18-8-15-12-36(11-14(15)7-17(18)37-6-2-5-34-26(37)40)25(39)21-19(9-20(27(30,31)32)35-24(21)38)42-23-16(28)4-3-13(10-33)22(23)29/h3-4,7-9H,2,5-6,10-12,33H2,1H3,(H,34,40)(H,35,38)
InChIKeySBEVLKIVPPYINP-UHFFFAOYSA-N
MW658.94 g/mol
LogP5.66
Rot. Bonds7

About 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one

1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (PubChem CID 177238378) has the molecular formula C27H24Cl3F2N5O4S and a molecular weight of 658.94 g/mol. Its IUPAC name is 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
PubChem CID177238378
Molecular FormulaC27H24Cl3F2N5O4S
Molecular Weight658.94 g/mol
Exact Mass657.06
IUPAC Name1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one
SMILESCOc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(CN)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C27H24Cl3F2N5O4S/c1-41-18-8-15-12-36(11-14(15)7-17(18)37-6-2-5-34-26(37)40)25(39)21-19(9-20(27(30,31)32)35-24(21)38)42-23-16(28)4-3-13(10-33)22(23)29/h3-4,7-9H,2,5-6,10-12,33H2,1H3,(H,34,40)(H,35,38)
InChIKeySBEVLKIVPPYINP-UHFFFAOYSA-N
XLogP5.66
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.94
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one (CID 177238378) is 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is COc1cc2c(cc1N1CCCNC1=O)CN(C(=O)c1c(Sc3c(Cl)ccc(CN)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
The InChIKey is SBEVLKIVPPYINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3F2N5O4S/c1-41-18-8-15-12-36(11-14(15)7-17(18)37-6-2-5-34-26(37)40)25(39)21-19(9-20(27(30,31)32)35-24(21)38)42-23-16(28)4-3-13(10-33)22(23)29/h3-4,7-9H,2,5-6,10-12,33H2,1H3,(H,34,40)(H,35,38).
What are the key properties of 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one?
1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one has a molecular weight of 658.94 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 177238378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).