N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide

C25H32FN5O2 — CID 156612042

IUPACN-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(C(=O)Nc3ccccc3F)CCC12
InChIInChI=1S/C25H32FN5O2/c26-21-7-3-4-8-22(21)29-25(33)31-16-11-20-23(18-31)30(17-19-9-13-27-14-10-19)15-6-2-1-5-12-28-24(20)32/h3-4,7-10,13-14,20,23H,1-2,5-6,11-12,15-18H2,(H,28,32)(H,29,33)
InChIKeyDSKXPSQDHQIUDK-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.64
Rot. Bonds3

About N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide

N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide (PubChem CID 156612042) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
PubChem CID156612042
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC NameN-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(C(=O)Nc3ccccc3F)CCC12
InChIInChI=1S/C25H32FN5O2/c26-21-7-3-4-8-22(21)29-25(33)31-16-11-20-23(18-31)30(17-19-9-13-27-14-10-19)15-6-2-1-5-12-28-24(20)32/h3-4,7-10,13-14,20,23H,1-2,5-6,11-12,15-18H2,(H,28,32)(H,29,33)
InChIKeyDSKXPSQDHQIUDK-UHFFFAOYSA-N
XLogP3.64
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide with MolForge

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Related Compounds

(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202075
14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612077
14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612078
14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612074
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
N-(2-fluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127859
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
N-(2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 62917965
methyl 1-[(2-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 47258210
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201581

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide (CID 156612042) is N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide is O=C1NCCCCCCN(Cc2ccncc2)C2CN(C(=O)Nc3ccccc3F)CCC12.
What is the InChIKey of N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide?
The InChIKey is DSKXPSQDHQIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c26-21-7-3-4-8-22(21)29-25(33)31-16-11-20-23(18-31)30(17-19-9-13-27-14-10-19)15-6-2-1-5-12-28-24(20)32/h3-4,7-10,13-14,20,23H,1-2,5-6,11-12,15-18H2,(H,28,32)(H,29,33).
What are the key properties of N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide?
N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide is sourced from PubChem (CID 156612042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).