(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C31H31ClFN5O4 — CID 121348835

IUPAC(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2cccnc2)CC1
InChIInChI=1S/C31H31ClFN5O4/c1-41-20-10-14-37(15-11-20)26-9-3-6-22-21(26)12-16-38(29(22)30(39)35-19-5-4-13-34-18-19)31(40)27-17-25(36-42-27)23-7-2-8-24(32)28(23)33/h2-9,13,18,20,27,29H,10-12,14-17H2,1H3,(H,35,39)/t27-,29+/m1/s1
InChIKeyBKEBYDDMOGLBNQ-PXJZQJOASA-N
MW592.07 g/mol
LogP4.75
Rot. Bonds6

About (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121348835) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID121348835
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2cccnc2)CC1
InChIInChI=1S/C31H31ClFN5O4/c1-41-20-10-14-37(15-11-20)26-9-3-6-22-21(26)12-16-38(29(22)30(39)35-19-5-4-13-34-18-19)31(40)27-17-25(36-42-27)23-7-2-8-24(32)28(23)33/h2-9,13,18,20,27,29H,10-12,14-17H2,1H3,(H,35,39)/t27-,29+/m1/s1
InChIKeyBKEBYDDMOGLBNQ-PXJZQJOASA-N
XLogP4.75
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121348835) is (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is COC1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2cccnc2)CC1.
What is the InChIKey of (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is BKEBYDDMOGLBNQ-PXJZQJOASA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-41-20-10-14-37(15-11-20)26-9-3-6-22-21(26)12-16-38(29(22)30(39)35-19-5-4-13-34-18-19)31(40)27-17-25(36-42-27)23-7-2-8-24(32)28(23)33/h2-9,13,18,20,27,29H,10-12,14-17H2,1H3,(H,35,39)/t27-,29+/m1/s1.
What are the key properties of (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 592.07 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121348835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).