(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C31H28FN5O4 — CID 170646477

IUPAC(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)[C@H](C13CC1C=CC=C3F)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2
InChIInChI=1S/C31H28FN5O4/c1-35(2)28(39)18-12-11-17-13-14-37(26(20(17)15-18)31-16-19(31)7-6-10-23(31)32)30-34-24(25(38)29(40)36(30)3)27-33-21-8-4-5-9-22(21)41-27/h4-12,15,19,26,38H,13-14,16H2,1-3H3/t19?,26-,31?/m1/s1
InChIKeyFSAKULUSMSZEML-GWPIIYBJSA-N
MW553.59 g/mol
LogP4.53
Rot. Bonds4

About (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 170646477) has the molecular formula C31H28FN5O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID170646477
Molecular FormulaC31H28FN5O4
Molecular Weight553.59 g/mol
Exact Mass553.21
IUPAC Name(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)[C@H](C13CC1C=CC=C3F)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2
InChIInChI=1S/C31H28FN5O4/c1-35(2)28(39)18-12-11-17-13-14-37(26(20(17)15-18)31-16-19(31)7-6-10-23(31)32)30-34-24(25(38)29(40)36(30)3)27-33-21-8-4-5-9-22(21)41-27/h4-12,15,19,26,38H,13-14,16H2,1-3H3/t19?,26-,31?/m1/s1
InChIKeyFSAKULUSMSZEML-GWPIIYBJSA-N
XLogP4.53
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 170646477) is (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CN(C)C(=O)c1ccc2c(c1)[C@H](C13CC1C=CC=C3F)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2.
What is the InChIKey of (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is FSAKULUSMSZEML-GWPIIYBJSA-N. The full InChI is InChI=1S/C31H28FN5O4/c1-35(2)28(39)18-12-11-17-13-14-37(26(20(17)15-18)31-16-19(31)7-6-10-23(31)32)30-34-24(25(38)29(40)36(30)3)27-33-21-8-4-5-9-22(21)41-27/h4-12,15,19,26,38H,13-14,16H2,1-3H3/t19?,26-,31?/m1/s1.
What are the key properties of (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluoro-1-bicyclo[4.1.0]hepta-2,4-dienyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 170646477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).