4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

C31H29FN6O3 — CID 162644625

IUPAC4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
SMILESCC#CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cccc(F)c24)[C@@H](C)C1
InChIInChI=1S/C31H29FN6O3/c1-6-8-24(39)36-13-14-37(19(5)16-36)29-20-15-23-27(25-21(32)9-7-10-22(25)41-23)34-30(20)38(31(40)35-29)28-18(4)11-12-33-26(28)17(2)3/h7,9-12,15,17,19H,13-14,16H2,1-5H3/t19-/m0/s1
InChIKeyPHMGIGPVRVQBMA-IBGZPJMESA-N
MW552.61 g/mol
LogP4.71
Rot. Bonds3

About 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 162644625) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 Name4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 CID162644625
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
SMILESCC#CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2cccc(F)c24)[C@@H](C)C1
InChIInChI=1S/C31H29FN6O3/c1-6-8-24(39)36-13-14-37(19(5)16-36)29-20-15-23-27(25-21(32)9-7-10-22(25)41-23)34-30(20)38(31(40)35-29)28-18(4)11-12-33-26(28)17(2)3/h7,9-12,15,17,19H,13-14,16H2,1-5H3/t19-/m0/s1
InChIKeyPHMGIGPVRVQBMA-IBGZPJMESA-N
XLogP4.71
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 162644625) is 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 CC#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 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 PHMGIGPVRVQBMA-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-6-8-24(39)36-13-14-37(19(5)16-36)29-20-15-23-27(25-21(32)9-7-10-22(25)41-23)34-30(20)38(31(40)35-29)28-18(4)11-12-33-26(28)17(2)3/h7,9-12,15,17,19H,13-14,16H2,1-5H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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?
4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 552.61 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-but-2-ynoyl-2-methylpiperazin-1-yl]-12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 162644625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).