N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide

C24H29FN6O2 — CID 162365928

IUPACN-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide
SMILESO=C(NCc1cccc(F)c1)c1cccc(NCC2NNC3C4CCN=CC4OCCN23)c1
InChIInChI=1S/C24H29FN6O2/c25-18-5-1-3-16(11-18)13-28-24(32)17-4-2-6-19(12-17)27-15-22-29-30-23-20-7-8-26-14-21(20)33-10-9-31(22)23/h1-6,11-12,14,20-23,27,29-30H,7-10,13,15H2,(H,28,32)
InChIKeyPPMMCOFPVNMWRR-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.72
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide

N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide (PubChem CID 162365928) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide
PubChem CID162365928
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC NameN-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide
SMILESO=C(NCc1cccc(F)c1)c1cccc(NCC2NNC3C4CCN=CC4OCCN23)c1
InChIInChI=1S/C24H29FN6O2/c25-18-5-1-3-16(11-18)13-28-24(32)17-4-2-6-19(12-17)27-15-22-29-30-23-20-7-8-26-14-21(20)33-10-9-31(22)23/h1-6,11-12,14,20-23,27,29-30H,7-10,13,15H2,(H,28,32)
InChIKeyPPMMCOFPVNMWRR-UHFFFAOYSA-N
XLogP1.72
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(12-ethyl-9-oxa-3,4,6-triaza-12-azoniatricyclo[8.4.0.02,6]tetradec-11-en-5-yl)methylamino]-N-[(2-methoxypiperidin-3-yl)methyl]benzamide
CID 162365836
N-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-3-ylmethyl)-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradecan-5-ylmethylamino)benzamide
CID 166874838
N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide
CID 166874837
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
N-[(3-fluorophenyl)methyl]-1H-indole-6-carboxamide
CID 60764843
N-[(3-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63716942
N-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997880
N-[(3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 103612084
N-[(3-fluorophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054020
[3-[(3-fluorophenyl)methylamino]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 95175600
4-bromo-N-[(3-fluorophenyl)methyl]-3-hydroxybenzamide
CID 103830502
2-N,4-N-bis[(3-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 10293185

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide (CID 162365928) is N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide is O=C(NCc1cccc(F)c1)c1cccc(NCC2NNC3C4CCN=CC4OCCN23)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide?
The InChIKey is PPMMCOFPVNMWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c25-18-5-1-3-16(11-18)13-28-24(32)17-4-2-6-19(12-17)27-15-22-29-30-23-20-7-8-26-14-21(20)33-10-9-31(22)23/h1-6,11-12,14,20-23,27,29-30H,7-10,13,15H2,(H,28,32).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide?
N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide has a molecular weight of 452.53 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradec-11-en-5-ylmethylamino)benzamide is sourced from PubChem (CID 162365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).