4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid

C33H31ClF2N4O6 — CID 121348926

IUPAC4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C33H31ClF2N4O6/c1-45-19-10-13-39(14-11-19)27-7-3-4-21-20(27)12-15-40(30(21)31(41)37-25-9-8-18(33(43)44)16-24(25)35)32(42)28-17-26(38-46-28)22-5-2-6-23(34)29(22)36/h2-9,16,19,28,30H,10-15,17H2,1H3,(H,37,41)(H,43,44)/t28-,30-/m1/s1
InChIKeyBRVVKZBEEFTKFV-PQHLKRTFSA-N
MW653.08 g/mol
LogP5.19
Rot. Bonds7

About 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid

4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid (PubChem CID 121348926) has the molecular formula C33H31ClF2N4O6 and a molecular weight of 653.08 g/mol. Its IUPAC name is 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid
PubChem CID121348926
Molecular FormulaC33H31ClF2N4O6
Molecular Weight653.08 g/mol
Exact Mass652.19
IUPAC Name4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C33H31ClF2N4O6/c1-45-19-10-13-39(14-11-19)27-7-3-4-21-20(27)12-15-40(30(21)31(41)37-25-9-8-18(33(43)44)16-24(25)35)32(42)28-17-26(38-46-28)22-5-2-6-23(34)29(22)36/h2-9,16,19,28,30H,10-15,17H2,1H3,(H,37,41)(H,43,44)/t28-,30-/m1/s1
InChIKeyBRVVKZBEEFTKFV-PQHLKRTFSA-N
XLogP5.19
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.08
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid (CID 121348926) is 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is BRVVKZBEEFTKFV-PQHLKRTFSA-N. The full InChI is InChI=1S/C33H31ClF2N4O6/c1-45-19-10-13-39(14-11-19)27-7-3-4-21-20(27)12-15-40(30(21)31(41)37-25-9-8-18(33(43)44)16-24(25)35)32(42)28-17-26(38-46-28)22-5-2-6-23(34)29(22)36/h2-9,16,19,28,30H,10-15,17H2,1H3,(H,37,41)(H,43,44)/t28-,30-/m1/s1.
What are the key properties of 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid?
4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 653.08 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 121348926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).