(10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one

C27H29FN6O4 — CID 155448448

IUPAC(10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)OC/C=C\COc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C27H29FN6O4/c1-5-21(35)32-10-11-33(17(4)15-32)24-18-14-19(28)26-30-25(18)34(27(36)31-24)23-20(37-12-6-7-13-38-26)8-9-29-22(23)16(2)3/h5-9,14,16-17H,1,10-13,15H2,2-4H3/b7-6-/t17-/m0/s1
InChIKeyKZHXFXLRXZXZFO-TUYSUELWSA-N
MW520.57 g/mol
LogP2.99
Rot. Bonds3

About (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one

(10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one (PubChem CID 155448448) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one.

Molecular Properties

Compound Name(10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one
PubChem CID155448448
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name(10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)OC/C=C\COc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C27H29FN6O4/c1-5-21(35)32-10-11-33(17(4)15-32)24-18-14-19(28)26-30-25(18)34(27(36)31-24)23-20(37-12-6-7-13-38-26)8-9-29-22(23)16(2)3/h5-9,14,16-17H,1,10-13,15H2,2-4H3/b7-6-/t17-/m0/s1
InChIKeyKZHXFXLRXZXZFO-TUYSUELWSA-N
XLogP2.99
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one?
The IUPAC name of (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one (CID 155448448) is (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one.
What is the SMILES notation for (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one?
The canonical SMILES for (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)OC/C=C\COc2ccnc(C(C)C)c2-3)[C@@H](C)C1.
What is the InChIKey of (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one?
The InChIKey is KZHXFXLRXZXZFO-TUYSUELWSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-5-21(35)32-10-11-33(17(4)15-32)24-18-14-19(28)26-30-25(18)34(27(36)31-24)23-20(37-12-6-7-13-38-26)8-9-29-22(23)16(2)3/h5-9,14,16-17H,1,10-13,15H2,2-4H3/b7-6-/t17-/m0/s1.
What are the key properties of (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one?
(10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one has a molecular weight of 520.57 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-15-fluoro-18-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8,13-dioxa-1,4,19,22-tetrazatetracyclo[12.6.2.02,7.017,21]docosa-2(7),3,5,10,14,16,18,21-octaen-20-one is sourced from PubChem (CID 155448448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).