14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one

C34H30F3N3O4 — CID 166055892

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one
SMILESC=CC(=O)N1CC2=C(CC1C)c1c(c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)c(F)cc13)OC2
InChIInChI=1S/C34H30F3N3O4/c1-6-25(42)39-14-19-15-44-33-26(20(19)12-18(39)5)21-13-23(36)28(27-22(35)8-7-9-24(27)41)29(37)32(21)40(34(33)43)31-17(4)10-11-38-30(31)16(2)3/h6-11,13,16,18,41H,1,12,14-15H2,2-5H3
InChIKeyCALRRPSAECVFFY-UHFFFAOYSA-N
MW601.63 g/mol
LogP6.56
Rot. Bonds4

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one (PubChem CID 166055892) has the molecular formula C34H30F3N3O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one.

Molecular Properties

Compound Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one
PubChem CID166055892
Molecular FormulaC34H30F3N3O4
Molecular Weight601.63 g/mol
Exact Mass601.22
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one
SMILESC=CC(=O)N1CC2=C(CC1C)c1c(c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)c(F)cc13)OC2
InChIInChI=1S/C34H30F3N3O4/c1-6-25(42)39-14-19-15-44-33-26(20(19)12-18(39)5)21-13-23(36)28(27-22(35)8-7-9-24(27)41)29(37)32(21)40(34(33)43)31-17(4)10-11-38-30(31)16(2)3/h6-11,13,16,18,41H,1,12,14-15H2,2-5H3
InChIKeyCALRRPSAECVFFY-UHFFFAOYSA-N
XLogP6.56
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one?
The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one (CID 166055892) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one.
What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one?
The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one is C=CC(=O)N1CC2=C(CC1C)c1c(c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)c(F)cc13)OC2.
What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one?
The InChIKey is CALRRPSAECVFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O4/c1-6-25(42)39-14-19-15-44-33-26(20(19)12-18(39)5)21-13-23(36)28(27-22(35)8-7-9-24(27)41)29(37)32(21)40(34(33)43)31-17(4)10-11-38-30(31)16(2)3/h6-11,13,16,18,41H,1,12,14-15H2,2-5H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one?
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one has a molecular weight of 601.63 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-5,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),13,15,17-pentaen-11-one is sourced from PubChem (CID 166055892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).