13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C32H31Cl2F2N7O2 — CID 165158624

IUPAC13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCCC2C1
InChIInChI=1S/C32H31Cl2F2N7O2/c1-5-22(44)41-10-11-42-17(14-41)7-9-39-29-24-21(12-18(25(29)35)23-26(36)19(33)13-20(34)27(23)37)43(32(45)40-31(24)42)30-16(4)6-8-38-28(30)15(2)3/h5-6,8,12-13,15,17,39H,1,7,9-11,14,37H2,2-4H3
InChIKeyOLHBONMUYGWPRU-UHFFFAOYSA-N
MW654.55 g/mol
LogP6.07
Rot. Bonds4

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165158624) has the molecular formula C32H31Cl2F2N7O2 and a molecular weight of 654.55 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

Compound Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID165158624
Molecular FormulaC32H31Cl2F2N7O2
Molecular Weight654.55 g/mol
Exact Mass653.19
IUPAC Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCCC2C1
InChIInChI=1S/C32H31Cl2F2N7O2/c1-5-22(44)41-10-11-42-17(14-41)7-9-39-29-24-21(12-18(25(29)35)23-26(36)19(33)13-20(34)27(23)37)43(32(45)40-31(24)42)30-16(4)6-8-38-28(30)15(2)3/h5-6,8,12-13,15,17,39H,1,7,9-11,14,37H2,2-4H3
InChIKeyOLHBONMUYGWPRU-UHFFFAOYSA-N
XLogP6.07
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165158624) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.
What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCCC2C1.
What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is OLHBONMUYGWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2F2N7O2/c1-5-22(44)41-10-11-42-17(14-41)7-9-39-29-24-21(12-18(25(29)35)23-26(36)19(33)13-20(34)27(23)37)43(32(45)40-31(24)42)30-16(4)6-8-38-28(30)15(2)3/h5-6,8,12-13,15,17,39H,1,7,9-11,14,37H2,2-4H3.
What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 654.55 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165158624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).