(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C31H28FN5O5 — CID 170646953

IUPAC(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)[C@@H](c1ccccc1F)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2
InChIInChI=1S/C31H28FN5O5/c1-35(15-16-38)29(40)19-12-11-18-13-14-37(26(21(18)17-19)20-7-3-4-8-22(20)32)31-34-25(27(39)30(41)36(31)2)28-33-23-9-5-6-10-24(23)42-28/h3-12,17,26,38-39H,13-16H2,1-2H3/t26-/m1/s1
InChIKeyHMYCWGKOIMEINP-AREMUKBSSA-N
MW569.59 g/mol
LogP3.65
Rot. Bonds6

About (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 170646953) has the molecular formula C31H28FN5O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID170646953
Molecular FormulaC31H28FN5O5
Molecular Weight569.59 g/mol
Exact Mass569.21
IUPAC Name(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)[C@@H](c1ccccc1F)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2
InChIInChI=1S/C31H28FN5O5/c1-35(15-16-38)29(40)19-12-11-18-13-14-37(26(21(18)17-19)20-7-3-4-8-22(20)32)31-34-25(27(39)30(41)36(31)2)28-33-23-9-5-6-10-24(23)42-28/h3-12,17,26,38-39H,13-16H2,1-2H3/t26-/m1/s1
InChIKeyHMYCWGKOIMEINP-AREMUKBSSA-N
XLogP3.65
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 175978382
(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
methyl N-[(1R)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 170646818
(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 170646903
4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 170646842
2-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]-N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 170645924
2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
CID 170646810
6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 174312697
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
CID 170646529
N-(2-hydroxyethyl)-N,1-dimethyl-2,3-dihydroindole-5-carboxamide
CID 110485469

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 170646953) is (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)[C@@H](c1ccccc1F)N(c1nc(-c3nc4ccccc4o3)c(O)c(=O)n1C)CC2.
What is the InChIKey of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is HMYCWGKOIMEINP-AREMUKBSSA-N. The full InChI is InChI=1S/C31H28FN5O5/c1-35(15-16-38)29(40)19-12-11-18-13-14-37(26(21(18)17-19)20-7-3-4-8-22(20)32)31-34-25(27(39)30(41)36(31)2)28-33-23-9-5-6-10-24(23)42-28/h3-12,17,26,38-39H,13-16H2,1-2H3/t26-/m1/s1.
What are the key properties of (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 170646953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).