13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one

C30H28F2N6O3 — CID 162656125

IUPAC13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cc(F)c(F)cc24)[C@@H](C)C1
InChIInChI=1S/C30H28F2N6O3/c1-6-24(39)36-9-10-37(17(5)14-36)28-19-12-23-26(18-11-20(31)21(32)13-22(18)41-23)34-29(19)38(30(40)35-28)27-16(4)7-8-33-25(27)15(2)3/h6-8,11-13,15,17H,1,9-10,14H2,2-5H3/t17-/m0/s1
InChIKeyNEBNDURPVQYCOY-KRWDZBQOSA-N
MW558.59 g/mol
LogP5.01
Rot. Bonds4

About 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one

13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one (PubChem CID 162656125) has the molecular formula C30H28F2N6O3 and a molecular weight of 558.59 g/mol. Its IUPAC name is 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one.

Molecular Properties

Compound Name13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one
PubChem CID162656125
Molecular FormulaC30H28F2N6O3
Molecular Weight558.59 g/mol
Exact Mass558.22
IUPAC Name13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cc(F)c(F)cc24)[C@@H](C)C1
InChIInChI=1S/C30H28F2N6O3/c1-6-24(39)36-9-10-37(17(5)14-36)28-19-12-23-26(18-11-20(31)21(32)13-22(18)41-23)34-29(19)38(30(40)35-28)27-16(4)7-8-33-25(27)15(2)3/h6-8,11-13,15,17H,1,9-10,14H2,2-5H3/t17-/m0/s1
InChIKeyNEBNDURPVQYCOY-KRWDZBQOSA-N
XLogP5.01
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-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 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one?
The IUPAC name of 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one (CID 162656125) is 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one.
What is the SMILES notation for 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one?
The canonical SMILES for 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cc(F)c(F)cc24)[C@@H](C)C1.
What is the InChIKey of 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one?
The InChIKey is NEBNDURPVQYCOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H28F2N6O3/c1-6-24(39)36-9-10-37(17(5)14-36)28-19-12-23-26(18-11-20(31)21(32)13-22(18)41-23)34-29(19)38(30(40)35-28)27-16(4)7-8-33-25(27)15(2)3/h6-8,11-13,15,17H,1,9-10,14H2,2-5H3/t17-/m0/s1.
What are the key properties of 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one?
13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one has a molecular weight of 558.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-difluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11,13,15-heptaen-6-one is sourced from PubChem (CID 162656125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).