2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid

C25H19FN2O4 — CID 129163427

IUPAC2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(C(N)=O)c(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C25H19FN2O4/c1-12-8-14-9-18(25(27)31)19(26)10-17(14)23(16(12)11-21(29)30)15-2-3-20-22-13(5-7-32-20)4-6-28-24(15)22/h2-4,6,8-10H,5,7,11H2,1H3,(H2,27,31)(H,29,30)
InChIKeyZVQHLRBIMRWKQX-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.16
Rot. Bonds4

About 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid

2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid (PubChem CID 129163427) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
PubChem CID129163427
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(C(N)=O)c(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C25H19FN2O4/c1-12-8-14-9-18(25(27)31)19(26)10-17(14)23(16(12)11-21(29)30)15-2-3-20-22-13(5-7-32-20)4-6-28-24(15)22/h2-4,6,8-10H,5,7,11H2,1H3,(H2,27,31)(H,29,30)
InChIKeyZVQHLRBIMRWKQX-UHFFFAOYSA-N
XLogP4.16
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid with MolForge

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Related Compounds

2-[6-chloro-5-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 123824695
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
CID 123272117
2-[4-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 129162966
2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(2-phenylethynyl)quinolin-6-yl]acetic acid
CID 134390993
2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 89180856
2-[7-fluoro-3,6-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404977
2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]acetic acid
CID 68597126
(2S)-2-[6-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126117
2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 146207753
6-methoxy-5-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-oxopropyl)naphthalen-2-yl]-1H-pyrimidin-2-one
CID 123583310
2-[6-carbamoyl-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-(2-methylbutan-2-yloxy)acetic acid
CID 78137336
2-[3-fluoro-7,10-dimethyl-6-methylsulfanyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 144931660

Frequently Asked Questions

What is the IUPAC name of 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid (CID 129163427) is 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid is Cc1cc2cc(C(N)=O)c(F)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
The InChIKey is ZVQHLRBIMRWKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-12-8-14-9-18(25(27)31)19(26)10-17(14)23(16(12)11-21(29)30)15-2-3-20-22-13(5-7-32-20)4-6-28-24(15)22/h2-4,6,8-10H,5,7,11H2,1H3,(H2,27,31)(H,29,30).
What are the key properties of 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid?
2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid has a molecular weight of 430.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 129163427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).