(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C27H29FN4O4 — CID 121316441

IUPAC(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)Cn1cnccc1=O)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)21-8-5-18(14-22(21)28)30-26(35)25-20-7-6-19(36-4)13-17(20)10-12-32(25)24(34)15-31-16-29-11-9-23(31)33/h5-9,11,13-14,16,25H,10,12,15H2,1-4H3,(H,30,35)/t25-/m1/s1
InChIKeyYXUNGJMILNLYGJ-RUZDIDTESA-N
MW492.55 g/mol
LogP3.45
Rot. Bonds5

About (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121316441) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID121316441
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)Cn1cnccc1=O)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)21-8-5-18(14-22(21)28)30-26(35)25-20-7-6-19(36-4)13-17(20)10-12-32(25)24(34)15-31-16-29-11-9-23(31)33/h5-9,11,13-14,16,25H,10,12,15H2,1-4H3,(H,30,35)/t25-/m1/s1
InChIKeyYXUNGJMILNLYGJ-RUZDIDTESA-N
XLogP3.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121316441) is (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)Cn1cnccc1=O)[C@H]2C(=O)Nc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is YXUNGJMILNLYGJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(2,3)21-8-5-18(14-22(21)28)30-26(35)25-20-7-6-19(36-4)13-17(20)10-12-32(25)24(34)15-31-16-29-11-9-23(31)33/h5-9,11,13-14,16,25H,10,12,15H2,1-4H3,(H,30,35)/t25-/m1/s1.
What are the key properties of (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121316441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).