9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide

C21H28FN7O2 — CID 123722340

IUPAC9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide
SMILESNC1CCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCNC1=O
InChIInChI=1S/C21H28FN7O2/c22-15-7-5-14(6-8-15)12-27-19(30)16-13-28-21-26-10-2-1-9-25-20(31)17(23)4-3-11-24-18(16)29-21/h5-8,13,17H,1-4,9-12,23H2,(H,25,31)(H,27,30)(H2,24,26,28,29)
InChIKeyIOMWVMYUMOZHRM-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.39
Rot. Bonds3

About 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide

9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide (PubChem CID 123722340) has the molecular formula C21H28FN7O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide.

Molecular Properties

Compound Name9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide
PubChem CID123722340
Molecular FormulaC21H28FN7O2
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Name9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide
SMILESNC1CCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCNC1=O
InChIInChI=1S/C21H28FN7O2/c22-15-7-5-14(6-8-15)12-27-19(30)16-13-28-21-26-10-2-1-9-25-20(31)17(23)4-3-11-24-18(16)29-21/h5-8,13,17H,1-4,9-12,23H2,(H,25,31)(H,27,30)(H2,24,26,28,29)
InChIKeyIOMWVMYUMOZHRM-UHFFFAOYSA-N
XLogP1.39
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide with MolForge

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Related Compounds

7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
CID 123423727
N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439976
6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439981
N-[(4-fluorophenyl)methyl]-4-methyl-2-piperidin-4-ylpyrimidine-5-carboxamide
CID 110082218
N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 127263481
11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide
CID 161488587
N-[(4-fluorophenyl)methyl]-4-(methylamino)pyridine-3-carboxamide
CID 81236247
2-(cyclopentylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109249735
(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
CID 110201610
(3R)-3-[(4-fluorophenyl)methyl]piperidin-2-one
CID 93477738
N-[(4-fluorophenyl)methyl]quinoxaline-5-carboxamide
CID 110701354
3-(4-aminopiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 119374719

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide?
The IUPAC name of 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide (CID 123722340) is 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide.
What is the SMILES notation for 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide?
The canonical SMILES for 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide is NC1CCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCNC1=O.
What is the InChIKey of 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide?
The InChIKey is IOMWVMYUMOZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O2/c22-15-7-5-14(6-8-15)12-27-19(30)16-13-28-21-26-10-2-1-9-25-20(31)17(23)4-3-11-24-18(16)29-21/h5-8,13,17H,1-4,9-12,23H2,(H,25,31)(H,27,30)(H2,24,26,28,29).
What are the key properties of 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide?
9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.39, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide is sourced from PubChem (CID 123722340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).