19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one

C28H48FN9O2 — CID 174007642

IUPAC19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
SMILESCC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2NNC=C2CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C28H48FN9O2/c1-15(2)23-24-19(9-10-30-23)7-6-8-20-12-31-34-38(20)27-22(29)11-21-25(33-28(40)37(24)26(21)32-27)36-14-16(3)35(18(5)39)13-17(36)4/h12,15-17,19,21-27,30-32,34H,6-11,13-14H2,1-5H3,(H,33,40)/t16-,17+,19?,21?,22?,23?,24?,25?,26?,27?/m1/s1
InChIKeyUPVHDZFKZHTNPN-NKXRHONVSA-N
MW561.75 g/mol
LogP1.23
Rot. Bonds2

About 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one

19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one (PubChem CID 174007642) has the molecular formula C28H48FN9O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one.

Molecular Properties

Compound Name19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
PubChem CID174007642
Molecular FormulaC28H48FN9O2
Molecular Weight561.75 g/mol
Exact Mass561.39
IUPAC Name19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
SMILESCC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2NNC=C2CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C28H48FN9O2/c1-15(2)23-24-19(9-10-30-23)7-6-8-20-12-31-34-38(20)27-22(29)11-21-25(33-28(40)37(24)26(21)32-27)36-14-16(3)35(18(5)39)13-17(36)4/h12,15-17,19,21-27,30-32,34H,6-11,13-14H2,1-5H3,(H,33,40)/t16-,17+,19?,21?,22?,23?,24?,25?,26?,27?/m1/s1
InChIKeyUPVHDZFKZHTNPN-NKXRHONVSA-N
XLogP1.23
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one?
The IUPAC name of 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one (CID 174007642) is 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one.
What is the SMILES notation for 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one?
The canonical SMILES for 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one is CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)N2NNC=C2CCCC2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one?
The InChIKey is UPVHDZFKZHTNPN-NKXRHONVSA-N. The full InChI is InChI=1S/C28H48FN9O2/c1-15(2)23-24-19(9-10-30-23)7-6-8-20-12-31-34-38(20)27-22(29)11-21-25(33-28(40)37(24)26(21)32-27)36-14-16(3)35(18(5)39)13-17(36)4/h12,15-17,19,21-27,30-32,34H,6-11,13-14H2,1-5H3,(H,33,40)/t16-,17+,19?,21?,22?,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one?
19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one has a molecular weight of 561.75 g/mol, XLogP of 1.23, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one is sourced from PubChem (CID 174007642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).