[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H29FN4O4 — CID 155724770

IUPAC[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(N4C[C@H](O)[C@@H](O)C4)cc3F)oc2n1
InChIInChI=1S/C30H29FN4O4/c1-16-20-5-3-2-4-17(20)10-11-35(16)30(38)24-13-22(18-6-7-18)27-29(32-24)39-28(33-27)21-9-8-19(12-23(21)31)34-14-25(36)26(37)15-34/h2-5,8-9,12-13,16,18,25-26,36-37H,6-7,10-11,14-15H2,1H3/t16-,25+,26+/m1/s1
InChIKeyASABGSAEGMNTLL-YIUNNBJSSA-N
MW528.58 g/mol
LogP4.21
Rot. Bonds4

About [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 155724770) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID155724770
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(N4C[C@H](O)[C@@H](O)C4)cc3F)oc2n1
InChIInChI=1S/C30H29FN4O4/c1-16-20-5-3-2-4-17(20)10-11-35(16)30(38)24-13-22(18-6-7-18)27-29(32-24)39-28(33-27)21-9-8-19(12-23(21)31)34-14-25(36)26(37)15-34/h2-5,8-9,12-13,16,18,25-26,36-37H,6-7,10-11,14-15H2,1H3/t16-,25+,26+/m1/s1
InChIKeyASABGSAEGMNTLL-YIUNNBJSSA-N
XLogP4.21
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 155724770) is [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(N4C[C@H](O)[C@@H](O)C4)cc3F)oc2n1.
What is the InChIKey of [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ASABGSAEGMNTLL-YIUNNBJSSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-16-20-5-3-2-4-17(20)10-11-35(16)30(38)24-13-22(18-6-7-18)27-29(32-24)39-28(33-27)21-9-8-19(12-23(21)31)34-14-25(36)26(37)15-34/h2-5,8-9,12-13,16,18,25-26,36-37H,6-7,10-11,14-15H2,1H3/t16-,25+,26+/m1/s1.
What are the key properties of [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 528.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 155724770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).