14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C34H32F3N5O5 — CID 166055722

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CO)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H32F3N5O5/c1-6-24(45)40-14-22-33(46)39(5)32-31(41(22)13-17(40)4)19-12-21(36)26(25-20(35)8-7-9-23(25)44)27(37)30(19)42(34(32)47)29-18(15-43)10-11-38-28(29)16(2)3/h6-12,16-17,22,43-44H,1,13-15H2,2-5H3
InChIKeyLQHSFVBDSDZFIO-UHFFFAOYSA-N
MW647.65 g/mol
LogP4.36
Rot. Bonds5

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166055722) has the molecular formula C34H32F3N5O5 and a molecular weight of 647.65 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID166055722
Molecular FormulaC34H32F3N5O5
Molecular Weight647.65 g/mol
Exact Mass647.24
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CO)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H32F3N5O5/c1-6-24(45)40-14-22-33(46)39(5)32-31(41(22)13-17(40)4)19-12-21(36)26(25-20(35)8-7-9-23(25)44)27(37)30(19)42(34(32)47)29-18(15-43)10-11-38-28(29)16(2)3/h6-12,16-17,22,43-44H,1,13-15H2,2-5H3
InChIKeyLQHSFVBDSDZFIO-UHFFFAOYSA-N
XLogP4.36
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166055722) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CO)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is LQHSFVBDSDZFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O5/c1-6-24(45)40-14-22-33(46)39(5)32-31(41(22)13-17(40)4)19-12-21(36)26(25-20(35)8-7-9-23(25)44)27(37)30(19)42(34(32)47)29-18(15-43)10-11-38-28(29)16(2)3/h6-12,16-17,22,43-44H,1,13-15H2,2-5H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 647.65 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-12-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166055722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).