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

C32H31Cl3FN7O3 — CID 165158806

IUPAC13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)OCCC2C1
InChIInChI=1S/C32H31Cl3FN7O3/c1-6-20(44)41-12-16(5)42-17(13-41)8-10-46-29-22-30(39-27(23(29)35)21-24(36)18(33)11-19(34)25(21)37)43(32(45)40-31(22)42)28-15(4)7-9-38-26(28)14(2)3/h6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3
InChIKeyPFDFMGVUDOUXNZ-UHFFFAOYSA-N
MW687.00 g/mol
LogP6.33
Rot. Bonds4

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

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165158806) has the molecular formula C32H31Cl3FN7O3 and a molecular weight of 687.00 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

Compound Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
PubChem CID165158806
Molecular FormulaC32H31Cl3FN7O3
Molecular Weight687.00 g/mol
Exact Mass685.15
IUPAC Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)OCCC2C1
InChIInChI=1S/C32H31Cl3FN7O3/c1-6-20(44)41-12-16(5)42-17(13-41)8-10-46-29-22-30(39-27(23(29)35)21-24(36)18(33)11-19(34)25(21)37)43(32(45)40-31(22)42)28-15(4)7-9-38-26(28)14(2)3/h6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3
InChIKeyPFDFMGVUDOUXNZ-UHFFFAOYSA-N
XLogP6.33
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.00
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165158806) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.
What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)OCCC2C1.
What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
The InChIKey is PFDFMGVUDOUXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl3FN7O3/c1-6-20(44)41-12-16(5)42-17(13-41)8-10-46-29-22-30(39-27(23(29)35)21-24(36)18(33)11-19(34)25(21)37)43(32(45)40-31(22)42)28-15(4)7-9-38-26(28)14(2)3/h6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3.
What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?
13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 687.00 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-3-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165158806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).