12-fluoro-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(16),12,14-heptaen-6-one

C30H29FN6O3 — CID 162645307

IUPAC12-fluoro-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(16),12,14-heptaen-6-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cccc(F)c24)[C@@H](C)C1
InChIInChI=1S/C30H29FN6O3/c1-6-23(38)35-12-13-36(18(5)15-35)28-19-14-22-26(24-20(31)8-7-9-21(24)40-22)33-29(19)37(30(39)34-28)27-17(4)10-11-32-25(27)16(2)3/h6-11,14,16,18H,1,12-13,15H2,2-5H3/t18-/m0/s1
InChIKeyXGQYWYAWENXCLM-SFHVURJKSA-N
MW540.60 g/mol
LogP4.87
Rot. Bonds4

About 12-fluoro-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(16),12,14-heptaen-6-one

12-fluoro-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(16),12,14-heptaen-6-one (PubChem CID 162645307) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 12-fluoro-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(16),12,14-heptaen-6-one.

Molecular Properties

Compound Name12-fluoro-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(16),12,14-heptaen-6-one
PubChem CID162645307
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name12-fluoro-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(16),12,14-heptaen-6-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cccc(F)c24)[C@@H](C)C1
InChIInChI=1S/C30H29FN6O3/c1-6-23(38)35-12-13-36(18(5)15-35)28-19-14-22-26(24-20(31)8-7-9-21(24)40-22)33-29(19)37(30(39)34-28)27-17(4)10-11-32-25(27)16(2)3/h6-11,14,16,18H,1,12-13,15H2,2-5H3/t18-/m0/s1
InChIKeyXGQYWYAWENXCLM-SFHVURJKSA-N
XLogP4.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-fluoro-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(16),12,14-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-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(16),12,14-heptaen-6-one?
The IUPAC name of 12-fluoro-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(16),12,14-heptaen-6-one (CID 162645307) is 12-fluoro-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(16),12,14-heptaen-6-one.
What is the SMILES notation for 12-fluoro-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(16),12,14-heptaen-6-one?
The canonical SMILES for 12-fluoro-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(16),12,14-heptaen-6-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cccc(F)c24)[C@@H](C)C1.
What is the InChIKey of 12-fluoro-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(16),12,14-heptaen-6-one?
The InChIKey is XGQYWYAWENXCLM-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-6-23(38)35-12-13-36(18(5)15-35)28-19-14-22-26(24-20(31)8-7-9-21(24)40-22)33-29(19)37(30(39)34-28)27-17(4)10-11-32-25(27)16(2)3/h6-11,14,16,18H,1,12-13,15H2,2-5H3/t18-/m0/s1.
What are the key properties of 12-fluoro-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(16),12,14-heptaen-6-one?
12-fluoro-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(16),12,14-heptaen-6-one has a molecular weight of 540.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-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(16),12,14-heptaen-6-one is sourced from PubChem (CID 162645307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).