(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H28FN3O5 — CID 118563190

IUPAC(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C31H28FN3O5/c1-14-21(18-6-7-20-24-16(9-11-39-20)8-10-33-26(18)24)22(28(30(37)38)40-31(3,4)5)15(2)25-23(14)27-19(29(36)35-25)12-17(32)13-34-27/h6-8,10,12-13,28H,9,11H2,1-5H3,(H,35,36)(H,37,38)/t28-/m0/s1
InChIKeyFJYWOQHXJFJNFH-NDEPHWFRSA-N
MW541.58 g/mol
LogP5.92
Rot. Bonds4

About (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563190) has the molecular formula C31H28FN3O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563190
Molecular FormulaC31H28FN3O5
Molecular Weight541.58 g/mol
Exact Mass541.20
IUPAC Name(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C31H28FN3O5/c1-14-21(18-6-7-20-24-16(9-11-39-20)8-10-33-26(18)24)22(28(30(37)38)40-31(3,4)5)15(2)25-23(14)27-19(29(36)35-25)12-17(32)13-34-27/h6-8,10,12-13,28H,9,11H2,1-5H3,(H,35,36)(H,37,38)/t28-/m0/s1
InChIKeyFJYWOQHXJFJNFH-NDEPHWFRSA-N
XLogP5.92
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563190) is (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.
What is the InChIKey of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FJYWOQHXJFJNFH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28FN3O5/c1-14-21(18-6-7-20-24-16(9-11-39-20)8-10-33-26(18)24)22(28(30(37)38)40-31(3,4)5)15(2)25-23(14)27-19(29(36)35-25)12-17(32)13-34-27/h6-8,10,12-13,28H,9,11H2,1-5H3,(H,35,36)(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 541.58 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).