5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one

C26H26F2N2O5 — CID 146806765

IUPAC5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cc(=O)[nH]o1)C2C(=O)Cc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C26H26F2N2O5/c1-26(2,3)23-18(27)9-14(10-19(23)28)11-20(31)24-17-6-5-16(34-4)12-15(17)7-8-30(24)25(33)21-13-22(32)29-35-21/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,29,32)
InChIKeyRZGQBXVWMQAMFW-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.10
Rot. Bonds5

About 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one

5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one (PubChem CID 146806765) has the molecular formula C26H26F2N2O5 and a molecular weight of 484.50 g/mol. Its IUPAC name is 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one
PubChem CID146806765
Molecular FormulaC26H26F2N2O5
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cc(=O)[nH]o1)C2C(=O)Cc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C26H26F2N2O5/c1-26(2,3)23-18(27)9-14(10-19(23)28)11-20(31)24-17-6-5-16(34-4)12-15(17)7-8-30(24)25(33)21-13-22(32)29-35-21/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,29,32)
InChIKeyRZGQBXVWMQAMFW-UHFFFAOYSA-N
XLogP4.10
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one (CID 146806765) is 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one is COc1ccc2c(c1)CCN(C(=O)c1cc(=O)[nH]o1)C2C(=O)Cc1cc(F)c(C(C)(C)C)c(F)c1.
What is the InChIKey of 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one?
The InChIKey is RZGQBXVWMQAMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O5/c1-26(2,3)23-18(27)9-14(10-19(23)28)11-20(31)24-17-6-5-16(34-4)12-15(17)7-8-30(24)25(33)21-13-22(32)29-35-21/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,29,32).
What are the key properties of 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one?
5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one has a molecular weight of 484.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-3-one is sourced from PubChem (CID 146806765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).