14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C33H32ClF2N5O4 — CID 165158654

IUPAC14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCOc3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C33H32ClF2N5O4/c1-6-22(43)39-15-19-11-13-45-31-25-30(26(34)24(27(31)36)23-20(35)8-7-9-21(23)42)41(29-17(4)10-12-37-28(29)16(2)3)33(44)38-32(25)40(19)14-18(39)5/h6-10,12,16,18-19,42H,1,11,13-15H2,2-5H3
InChIKeyKEBZEGPTIBSRIE-UHFFFAOYSA-N
MW636.10 g/mol
LogP5.89
Rot. Bonds4

About 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165158654) has the molecular formula C33H32ClF2N5O4 and a molecular weight of 636.10 g/mol. Its IUPAC name is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

Compound Name14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID165158654
Molecular FormulaC33H32ClF2N5O4
Molecular Weight636.10 g/mol
Exact Mass635.21
IUPAC Name14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCOc3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C33H32ClF2N5O4/c1-6-22(43)39-15-19-11-13-45-31-25-30(26(34)24(27(31)36)23-20(35)8-7-9-21(23)42)41(29-17(4)10-12-37-28(29)16(2)3)33(44)38-32(25)40(19)14-18(39)5/h6-10,12,16,18-19,42H,1,11,13-15H2,2-5H3
InChIKeyKEBZEGPTIBSRIE-UHFFFAOYSA-N
XLogP5.89
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.10
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The IUPAC name of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165158654) is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.
What is the SMILES notation for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The canonical SMILES for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CC2CCOc3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is KEBZEGPTIBSRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N5O4/c1-6-22(43)39-15-19-11-13-45-31-25-30(26(34)24(27(31)36)23-20(35)8-7-9-21(23)42)41(29-17(4)10-12-37-28(29)16(2)3)33(44)38-32(25)40(19)14-18(39)5/h6-10,12,16,18-19,42H,1,11,13-15H2,2-5H3.
What are the key properties of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 636.10 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165158654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).