14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one

C27H31FN6O3 — CID 155448450

IUPAC14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)CCCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C27H31FN6O3/c1-5-22(35)32-11-12-33(17(4)15-32)25-18-14-19(28)20-8-6-7-13-37-21-9-10-29-23(16(2)3)24(21)34(26(18)30-20)27(36)31-25/h5,9-10,14,16-17H,1,6-8,11-13,15H2,2-4H3/t17-/m0/s1
InChIKeyYWGYCJOXWKNGNV-KRWDZBQOSA-N
MW506.58 g/mol
LogP3.38
Rot. Bonds3

About 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one

14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one (PubChem CID 155448450) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one.

Molecular Properties

Compound Name14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one
PubChem CID155448450
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)CCCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C27H31FN6O3/c1-5-22(35)32-11-12-33(17(4)15-32)25-18-14-19(28)20-8-6-7-13-37-21-9-10-29-23(16(2)3)24(21)34(26(18)30-20)27(36)31-25/h5,9-10,14,16-17H,1,6-8,11-13,15H2,2-4H3/t17-/m0/s1
InChIKeyYWGYCJOXWKNGNV-KRWDZBQOSA-N
XLogP3.38
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one?
The IUPAC name of 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one (CID 155448450) is 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one.
What is the SMILES notation for 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one?
The canonical SMILES for 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)CCCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1.
What is the InChIKey of 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one?
The InChIKey is YWGYCJOXWKNGNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-5-22(35)32-11-12-33(17(4)15-32)25-18-14-19(28)20-8-6-7-13-37-21-9-10-29-23(16(2)3)24(21)34(26(18)30-20)27(36)31-25/h5,9-10,14,16-17H,1,6-8,11-13,15H2,2-4H3/t17-/m0/s1.
What are the key properties of 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one?
14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one has a molecular weight of 506.58 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-17-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,18,21-tetrazatetracyclo[11.6.2.02,7.016,20]henicosa-2(7),3,5,13,15,17,20-heptaen-19-one is sourced from PubChem (CID 155448450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).