N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide

C32H33FN8O2 — CID 70954900

IUPACN-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(C(=O)Nc4ccc(F)cc4)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C32H33FN8O2/c1-20-17-35-31-37-27-14-22(18-34-19-27)2-3-23-16-26(36-30(20)40-31)8-9-28(23)39-29(42)15-21-10-12-41(13-11-21)32(43)38-25-6-4-24(33)5-7-25/h4-9,14,16-19,21H,2-3,10-13,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40)
InChIKeySYOCZOXBHKLBBP-UHFFFAOYSA-N
MW580.67 g/mol
LogP6.18
Rot. Bonds4

About N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide

N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 70954900) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID70954900
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC NameN-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(C(=O)Nc4ccc(F)cc4)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C32H33FN8O2/c1-20-17-35-31-37-27-14-22(18-34-19-27)2-3-23-16-26(36-30(20)40-31)8-9-28(23)39-29(42)15-21-10-12-41(13-11-21)32(43)38-25-6-4-24(33)5-7-25/h4-9,14,16-19,21H,2-3,10-13,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40)
InChIKeySYOCZOXBHKLBBP-UHFFFAOYSA-N
XLogP6.18
TPSA124.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide (CID 70954900) is N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(C(=O)Nc4ccc(F)cc4)CC3)c(c1)CCc1cncc(c1)N2.
What is the InChIKey of N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is SYOCZOXBHKLBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-20-17-35-31-37-27-14-22(18-34-19-27)2-3-23-16-26(36-30(20)40-31)8-9-28(23)39-29(42)15-21-10-12-41(13-11-21)32(43)38-25-6-4-24(33)5-7-25/h4-9,14,16-19,21H,2-3,10-13,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40).
What are the key properties of N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide?
N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 6.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 70954900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).