(2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H30FN3O5 — CID 118563157

IUPAC(2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cc(F)cnc4c3c2C)ccc2c1NCCO2
InChIInChI=1S/C29H30FN3O5/c1-13-17(7-8-19-23(13)31-9-10-37-19)20-14(2)22-24(33-27(34)18-11-16(30)12-32-25(18)22)15(3)21(20)26(28(35)36)38-29(4,5)6/h7-8,11-12,26,31H,9-10H2,1-6H3,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyBYAQRXKRNILNSQ-SANMLTNESA-N
MW519.57 g/mol
LogP5.55
Rot. Bonds4

About (2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563157) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563157
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name(2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cc(F)cnc4c3c2C)ccc2c1NCCO2
InChIInChI=1S/C29H30FN3O5/c1-13-17(7-8-19-23(13)31-9-10-37-19)20-14(2)22-24(33-27(34)18-11-16(30)12-32-25(18)22)15(3)21(20)26(28(35)36)38-29(4,5)6/h7-8,11-12,26,31H,9-10H2,1-6H3,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyBYAQRXKRNILNSQ-SANMLTNESA-N
XLogP5.55
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563157) is (2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cc(F)cnc4c3c2C)ccc2c1NCCO2.
What is the InChIKey of (2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BYAQRXKRNILNSQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-13-17(7-8-19-23(13)31-9-10-37-19)20-14(2)22-24(33-27(34)18-11-16(30)12-32-25(18)22)15(3)21(20)26(28(35)36)38-29(4,5)6/h7-8,11-12,26,31H,9-10H2,1-6H3,(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-7,10-dimethyl-9-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 519.57 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).