benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H27FN6O3 — CID 135387755

IUPACbenzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)OCc2ccccc2)C3)n1
InChIInChI=1S/C28H27FN6O3/c1-18(2)35-17-30-33-26(35)24-9-6-10-25(31-24)32-27(36)22-13-21-15-34(12-11-20(21)14-23(22)29)28(37)38-16-19-7-4-3-5-8-19/h3-10,13-14,17-18H,11-12,15-16H2,1-2H3,(H,31,32,36)
InChIKeyNCYAHDUHEOMICI-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.01
Rot. Bonds6

About benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135387755) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135387755
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Namebenzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)OCc2ccccc2)C3)n1
InChIInChI=1S/C28H27FN6O3/c1-18(2)35-17-30-33-26(35)24-9-6-10-25(31-24)32-27(36)22-13-21-15-34(12-11-20(21)14-23(22)29)28(37)38-16-19-7-4-3-5-8-19/h3-10,13-14,17-18H,11-12,15-16H2,1-2H3,(H,31,32,36)
InChIKeyNCYAHDUHEOMICI-UHFFFAOYSA-N
XLogP5.01
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135387755) is benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)OCc2ccccc2)C3)n1.
What is the InChIKey of benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NCYAHDUHEOMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-18(2)35-17-30-33-26(35)24-9-6-10-25(31-24)32-27(36)22-13-21-15-34(12-11-20(21)14-23(22)29)28(37)38-16-19-7-4-3-5-8-19/h3-10,13-14,17-18H,11-12,15-16H2,1-2H3,(H,31,32,36).
What are the key properties of benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-fluoro-7-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135387755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).