19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one

C27H46FN9O3 — CID 174007620

IUPAC19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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=C2CCOC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C27H46FN9O3/c1-14(2)22-23-21(6-8-29-22)40-9-7-18-11-30-33-37(18)26-20(28)10-19-24(32-27(39)36(23)25(19)31-26)35-13-15(3)34(17(5)38)12-16(35)4/h11,14-16,19-26,29-31,33H,6-10,12-13H2,1-5H3,(H,32,39)/t15-,16+,19?,20?,21?,22?,23?,24?,25?,26?/m1/s1
InChIKeyBLVPDTQTGGEANZ-CDMXINKKSA-N
MW563.72 g/mol
LogP0.22
Rot. Bonds2

About 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one (PubChem CID 174007620) has the molecular formula C27H46FN9O3 and a molecular weight of 563.72 g/mol. Its IUPAC name is 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one
PubChem CID174007620
Molecular FormulaC27H46FN9O3
Molecular Weight563.72 g/mol
Exact Mass563.37
IUPAC Name19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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=C2CCOC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C27H46FN9O3/c1-14(2)22-23-21(6-8-29-22)40-9-7-18-11-30-33-37(18)26-20(28)10-19-24(32-27(39)36(23)25(19)31-26)35-13-15(3)34(17(5)38)12-16(35)4/h11,14-16,19-26,29-31,33H,6-10,12-13H2,1-5H3,(H,32,39)/t15-,16+,19?,20?,21?,22?,23?,24?,25?,26?/m1/s1
InChIKeyBLVPDTQTGGEANZ-CDMXINKKSA-N
XLogP0.22
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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-9-oxa-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-9-oxa-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-17-one (CID 174007620) is 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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-9-oxa-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-9-oxa-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=C2CCOC2CCNC(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-9-oxa-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 BLVPDTQTGGEANZ-CDMXINKKSA-N. The full InChI is InChI=1S/C27H46FN9O3/c1-14(2)22-23-21(6-8-29-22)40-9-7-18-11-30-33-37(18)26-20(28)10-19-24(32-27(39)36(23)25(19)31-26)35-13-15(3)34(17(5)38)12-16(35)4/h11,14-16,19-26,29-31,33H,6-10,12-13H2,1-5H3,(H,32,39)/t15-,16+,19?,20?,21?,22?,23?,24?,25?,26?/m1/s1.
What are the key properties of 19-[(2S,5R)-4-acetyl-2,5-dimethylpiperazin-1-yl]-22-fluoro-14-propan-2-yl-9-oxa-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-9-oxa-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 563.72 g/mol, XLogP of 0.22, 2 rotatable bonds, 5 hydrogen bond donors, and 9 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-9-oxa-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 174007620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).