4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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

C33H36FN7O3 — CID 162673418

IUPAC4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)/C=C/CN(C)C)C[C@@H]2C)c2cc3oc4cccc(F)c4c3nc21
InChIInChI=1S/C33H36FN7O3/c1-19(2)28-30(20(3)12-13-35-28)41-32-22(17-25-29(36-32)27-23(34)9-7-10-24(27)44-25)31(37-33(41)43)40-16-15-39(18-21(40)4)26(42)11-8-14-38(5)6/h7-13,17,19,21H,14-16,18H2,1-6H3/b11-8+/t21-/m0/s1
InChIKeyLZYXMLNMJQGSGS-MAIVGLDJSA-N
MW597.70 g/mol
LogP4.80
Rot. Bonds6

About 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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-[(E)-4-(dimethylamino)but-2-enoyl]-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 162673418) has the molecular formula C33H36FN7O3 and a molecular weight of 597.70 g/mol. Its IUPAC name is 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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-[(E)-4-(dimethylamino)but-2-enoyl]-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 CID162673418
Molecular FormulaC33H36FN7O3
Molecular Weight597.70 g/mol
Exact Mass597.29
IUPAC Name4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)/C=C/CN(C)C)C[C@@H]2C)c2cc3oc4cccc(F)c4c3nc21
InChIInChI=1S/C33H36FN7O3/c1-19(2)28-30(20(3)12-13-35-28)41-32-22(17-25-29(36-32)27-23(34)9-7-10-24(27)44-25)31(37-33(41)43)40-16-15-39(18-21(40)4)26(42)11-8-14-38(5)6/h7-13,17,19,21H,14-16,18H2,1-6H3/b11-8+/t21-/m0/s1
InChIKeyLZYXMLNMJQGSGS-MAIVGLDJSA-N
XLogP4.80
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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-[(E)-4-(dimethylamino)but-2-enoyl]-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 162673418) is 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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-[(E)-4-(dimethylamino)but-2-enoyl]-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-[(E)-4-(dimethylamino)but-2-enoyl]-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 Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)/C=C/CN(C)C)C[C@@H]2C)c2cc3oc4cccc(F)c4c3nc21.
What is the InChIKey of 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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 LZYXMLNMJQGSGS-MAIVGLDJSA-N. The full InChI is InChI=1S/C33H36FN7O3/c1-19(2)28-30(20(3)12-13-35-28)41-32-22(17-25-29(36-32)27-23(34)9-7-10-24(27)44-25)31(37-33(41)43)40-16-15-39(18-21(40)4)26(42)11-8-14-38(5)6/h7-13,17,19,21H,14-16,18H2,1-6H3/b11-8+/t21-/m0/s1.
What are the key properties of 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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-[(E)-4-(dimethylamino)but-2-enoyl]-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 597.70 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-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 162673418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).