4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide

C33H49FN6O4 — CID 146116575

IUPAC4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide
SMILESCC(C)N1CC[C@H]2CC(=O)N3CCC(CC3)N3CCC[C@H]3C(=O)N(CCNC(=O)c3ccc(F)cc3)CC(=O)NCC[C@H]2C1
InChIInChI=1S/C33H49FN6O4/c1-23(2)38-16-10-25-20-31(42)37-17-11-28(12-18-37)40-15-3-4-29(40)33(44)39(22-30(41)35-13-9-26(25)21-38)19-14-36-32(43)24-5-7-27(34)8-6-24/h5-8,23,25-26,28-29H,3-4,9-22H2,1-2H3,(H,35,41)(H,36,43)/t25-,26-,29-/m0/s1
InChIKeyACIYSJWQTXXMBD-ZEZDXWPOSA-N
MW612.79 g/mol
LogP2.10
Rot. Bonds5

About 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide

4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide (PubChem CID 146116575) has the molecular formula C33H49FN6O4 and a molecular weight of 612.79 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide
PubChem CID146116575
Molecular FormulaC33H49FN6O4
Molecular Weight612.79 g/mol
Exact Mass612.38
IUPAC Name4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide
SMILESCC(C)N1CC[C@H]2CC(=O)N3CCC(CC3)N3CCC[C@H]3C(=O)N(CCNC(=O)c3ccc(F)cc3)CC(=O)NCC[C@H]2C1
InChIInChI=1S/C33H49FN6O4/c1-23(2)38-16-10-25-20-31(42)37-17-11-28(12-18-37)40-15-3-4-29(40)33(44)39(22-30(41)35-13-9-26(25)21-38)19-14-36-32(43)24-5-7-27(34)8-6-24/h5-8,23,25-26,28-29H,3-4,9-22H2,1-2H3,(H,35,41)(H,36,43)/t25-,26-,29-/m0/s1
InChIKeyACIYSJWQTXXMBD-ZEZDXWPOSA-N
XLogP2.10
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.79
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide (CID 146116575) is 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide is CC(C)N1CC[C@H]2CC(=O)N3CCC(CC3)N3CCC[C@H]3C(=O)N(CCNC(=O)c3ccc(F)cc3)CC(=O)NCC[C@H]2C1.
What is the InChIKey of 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide?
The InChIKey is ACIYSJWQTXXMBD-ZEZDXWPOSA-N. The full InChI is InChI=1S/C33H49FN6O4/c1-23(2)38-16-10-25-20-31(42)37-17-11-28(12-18-37)40-15-3-4-29(40)33(44)39(22-30(41)35-13-9-26(25)21-38)19-14-36-32(43)24-5-7-27(34)8-6-24/h5-8,23,25-26,28-29H,3-4,9-22H2,1-2H3,(H,35,41)(H,36,43)/t25-,26-,29-/m0/s1.
What are the key properties of 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide?
4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide has a molecular weight of 612.79 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide is sourced from PubChem (CID 146116575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).