4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H29F2N3O8 — CID 177229652

About 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229652) has the molecular formula C29H29F2N3O8 and a molecular weight of 585.56 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229652
• Molecular Formula: C29H29F2N3O8
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.19
• IUPAC Name: 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(-c2ccc(O)c3c2CC2CC4C(NC5CC(F)(F)C5)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)on1
• InChI: InChI=1S/C29H29F2N3O8/c1-10(2)16-7-18(42-34-16)13-3-4-17(35)20-14(13)5-11-6-15-22(33-12-8-28(30,31)9-12)24(37)21(27(32)40)26(39)29(15,41)25(38)19(11)23(20)36/h3-4,7,10-12,15,22,33,35-36,39,41H,5-6,8-9H2,1-2H3,(H2,32,40)
• InChIKey: XPNGSHYEWZVNJC-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 196.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229652) is 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cc(-c2ccc(O)c3c2CC2CC4C(NC5CC(F)(F)C5)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)on1.

What is the InChIKey of 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is XPNGSHYEWZVNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O8/c1-10(2)16-7-18(42-34-16)13-3-4-17(35)20-14(13)5-11-6-15-22(33-12-8-28(30,31)9-12)24(37)21(27(32)40)26(39)29(15,41)25(38)19(11)23(20)36/h3-4,7,10-12,15,22,33,35-36,39,41H,5-6,8-9H2,1-2H3,(H2,32,40).

What are the key properties of 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).