CID 123747897

C25H22F2N5O2- — CID 123747897

IUPAC—
SMILES[CH2-]n1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CN1CCCC1C2
InChIInChI=1S/C25H22F2N5O2/c1-30-22-10-16-3-2-7-31(16)13-19(22)18-4-5-23(29-25(18)30)32-8-6-17(11-24(32)33)34-14-21-20(27)9-15(26)12-28-21/h4-6,8-9,11-12,16H,1-3,7,10,13-14H2/q-1
InChIKeyROMPMJUMPXQFAS-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.60
Rot. Bonds4

About CID 123747897

CID 123747897 (PubChem CID 123747897) has the molecular formula C25H22F2N5O2- and a molecular weight of 462.48 g/mol.

Molecular Properties

Compound NameCID 123747897
PubChem CID123747897
Molecular FormulaC25H22F2N5O2-
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name—
SMILES[CH2-]n1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CN1CCCC1C2
InChIInChI=1S/C25H22F2N5O2/c1-30-22-10-16-3-2-7-31(16)13-19(22)18-4-5-23(29-25(18)30)32-8-6-17(11-24(32)33)34-14-21-20(27)9-15(26)12-28-21/h4-6,8-9,11-12,16H,1-3,7,10,13-14H2/q-1
InChIKeyROMPMJUMPXQFAS-UHFFFAOYSA-N
XLogP3.60
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Fluorophenyl)methoxy]-1-[2-(methoxymethyl)-3-methylimidazo[1,2-a]pyridin-6-yl]pyridin-2-one
CID 89690293
4-[(2,4-Difluorophenyl)methoxy]-1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)pyridin-2-one
CID 49868668
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)pyridin-2-one
CID 49868799
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 49870580
1-(9-Methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 50902096
1-(9,15-Dimethyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 50902097
4-[(2,4-Difluorophenyl)methoxy]-1-(9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50902098
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(9-methyl-7,9,16-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50902101
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50902182
1-(5,8-Dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-phenylmethoxypyridin-2-one
CID 57524673
1-(4-Acetyl-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-phenylmethoxypyridin-2-one
CID 57524846
1-(8-Methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-phenylmethoxypyridin-2-one
CID 58092269

Frequently Asked Questions

What is the IUPAC name of CID 123747897?
The IUPAC name of CID 123747897 (CID 123747897) is not available.
What is the SMILES notation for CID 123747897?
The canonical SMILES for CID 123747897 is [CH2-]n1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CN1CCCC1C2.
What is the InChIKey of CID 123747897?
The InChIKey is ROMPMJUMPXQFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N5O2/c1-30-22-10-16-3-2-7-31(16)13-19(22)18-4-5-23(29-25(18)30)32-8-6-17(11-24(32)33)34-14-21-20(27)9-15(26)12-28-21/h4-6,8-9,11-12,16H,1-3,7,10,13-14H2/q-1.
What are the key properties of CID 123747897?
CID 123747897 has a molecular weight of 462.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123747897 is sourced from PubChem (CID 123747897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).