(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

C23H22F2N4O3 — CID 168754698

IUPAC(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
SMILESCc1cc(-n2c(C3CCOCC3)c([C@@H](F)CC(=O)O)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H22F2N4O3/c1-12-8-15(2-3-16(12)24)29-18-9-14-11-26-28-23(14)27-21(18)20(17(25)10-19(30)31)22(29)13-4-6-32-7-5-13/h2-3,8-9,11,13,17H,4-7,10H2,1H3,(H,30,31)(H,26,27,28)/t17-/m0/s1
InChIKeyRJHQIOJWPGJELQ-KRWDZBQOSA-N
MW440.45 g/mol
LogP4.73
Rot. Bonds5

About (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

(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 (PubChem CID 168754698) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168754698
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(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
SMILESCc1cc(-n2c(C3CCOCC3)c([C@@H](F)CC(=O)O)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H22F2N4O3/c1-12-8-15(2-3-16(12)24)29-18-9-14-11-26-28-23(14)27-21(18)20(17(25)10-19(30)31)22(29)13-4-6-32-7-5-13/h2-3,8-9,11,13,17H,4-7,10H2,1H3,(H,30,31)(H,26,27,28)/t17-/m0/s1
InChIKeyRJHQIOJWPGJELQ-KRWDZBQOSA-N
XLogP4.73
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 168754446
3,3-difluoro-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 168754557
(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
(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
4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 146521986
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
3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782594
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-n2c(C3CCOCC3)c([C@@H](F)CC(=O)O)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (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?
The InChIKey is RJHQIOJWPGJELQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-12-8-15(2-3-16(12)24)29-18-9-14-11-26-28-23(14)27-21(18)20(17(25)10-19(30)31)22(29)13-4-6-32-7-5-13/h2-3,8-9,11,13,17H,4-7,10H2,1H3,(H,30,31)(H,26,27,28)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168754698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).