Cabotegravir

Name: Cabotegravir — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₁₇F₂N₃O₅ — CID 54713659

💊View drug profile → cabotegravir

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

SMILESC[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12

InChIInChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

InChIKeyWCWSTNLSLKSJPK-LKFCYVNXSA-N

MW405.36 g/mol

LogP0.96

Rot. Bonds3

About Cabotegravir

Cabotegravir (PubChem CID 54713659) has the molecular formula C₁₉H₁₇F₂N₃O₅ and a molecular weight of 405.36 g/mol. Its IUPAC name is (3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name	Cabotegravir
PubChem CID	54713659
Molecular Formula	C₁₉H₁₇F₂N₃O₅
Molecular Weight	405.36 g/mol
Exact Mass	405.11
IUPAC Name	(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILES	C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChI	InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1
InChIKey	WCWSTNLSLKSJPK-LKFCYVNXSA-N
XLogP	0.96
TPSA	100.87 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.36
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Cabotegravir?

The IUPAC name of Cabotegravir (CID 54713659) is (3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

What is the SMILES notation for Cabotegravir?

The canonical SMILES for Cabotegravir is C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.

What is the InChIKey of Cabotegravir?

The InChIKey is WCWSTNLSLKSJPK-LKFCYVNXSA-N. The full InChI is InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1.

What are the key properties of Cabotegravir?

Cabotegravir has a molecular weight of 405.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Cabotegravir is sourced from PubChem (CID 54713659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: C · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 54713659 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5440 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.