(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid

C24H22F2N4O4 — CID 168754473

IUPAC(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4nc23)CO1
InChIInChI=1S/C24H22F2N4O4/c25-16-2-1-15(9-17(16)26)30-18-7-13-10-27-29-23(13)28-21(18)20(14-8-19(24(31)32)34-11-14)22(30)12-3-5-33-6-4-12/h1-2,7,9-10,12,14,19H,3-6,8,11H2,(H,31,32)(H,27,28,29)/t14-,19+/m0/s1
InChIKeyQICSGMHTGCOIIR-IFXJQAMLSA-N
MW468.46 g/mol
LogP4.03
Rot. Bonds4

About (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid

(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid (PubChem CID 168754473) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid
PubChem CID168754473
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4nc23)CO1
InChIInChI=1S/C24H22F2N4O4/c25-16-2-1-15(9-17(16)26)30-18-7-13-10-27-29-23(13)28-21(18)20(14-8-19(24(31)32)34-11-14)22(30)12-3-5-33-6-4-12/h1-2,7,9-10,12,14,19H,3-6,8,11H2,(H,31,32)(H,27,28,29)/t14-,19+/m0/s1
InChIKeyQICSGMHTGCOIIR-IFXJQAMLSA-N
XLogP4.03
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

(5R)-5-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
CID 168755028
(2S)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolane-2-carboxylic acid
CID 166782710
(2S)-3-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754596
3-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclobutane-1-carboxylic acid
CID 168754934
1-fluoro-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 168755093
4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
CID 168754702
trans-(1S,3R)-3-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclopentane-1-carboxylic acid
CID 168754936
4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
CID 168754553
1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone
CID 166782699
(2S)-2-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754741
(3S)-3-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754698
(3R)-3-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754921

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid (CID 168754473) is (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid is O=C(O)[C@H]1C[C@H](c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4nc23)CO1.
What is the InChIKey of (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid?
The InChIKey is QICSGMHTGCOIIR-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c25-16-2-1-15(9-17(16)26)30-18-7-13-10-27-29-23(13)28-21(18)20(14-8-19(24(31)32)34-11-14)22(30)12-3-5-33-6-4-12/h1-2,7,9-10,12,14,19H,3-6,8,11H2,(H,31,32)(H,27,28,29)/t14-,19+/m0/s1.
What are the key properties of (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid?
(2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[10-(3,4-difluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 168754473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).