2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C30H31FN4O3 — CID 118196378

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccncc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)20-13-26-28(33-15-20)23-6-5-21(30(3,4)36)14-25(23)35(26)29(19-8-11-37-12-9-19)22-7-10-32-16-24(22)31/h5-7,10,13-16,19,29,36H,8-9,11-12H2,1-4H3
InChIKeyDVJBFVUIJSJVJQ-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.24
Rot. Bonds5

About 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196378) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196378
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccncc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)20-13-26-28(33-15-20)23-6-5-21(30(3,4)36)14-25(23)35(26)29(19-8-11-37-12-9-19)22-7-10-32-16-24(22)31/h5-7,10,13-16,19,29,36H,8-9,11-12H2,1-4H3
InChIKeyDVJBFVUIJSJVJQ-UHFFFAOYSA-N
XLogP6.24
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196378) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccncc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is DVJBFVUIJSJVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)20-13-26-28(33-15-20)23-6-5-21(30(3,4)36)14-25(23)35(26)29(19-8-11-37-12-9-19)22-7-10-32-16-24(22)31/h5-7,10,13-16,19,29,36H,8-9,11-12H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 514.60 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).