9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C29H30FN3O7 — CID 71104118

IUPAC9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2cc(CNC(C)CF)c(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)cn1
InChIInChI=1S/C29H30FN3O7/c1-12(9-30)32-11-16-7-17(13-3-4-20(40-2)33-10-13)18-6-14-5-15-8-19(34)24(29(31)39)28(38)22(15)26(36)21(14)27(37)23(18)25(16)35/h3-4,7,10,12,14-15,22,32,35,37-38H,5-6,8-9,11H2,1-2H3,(H2,31,39)
InChIKeyIIRCJYPBHIUVOE-UHFFFAOYSA-N
MW551.57 g/mol
LogP2.83
Rot. Bonds7

About 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 71104118) has the molecular formula C29H30FN3O7 and a molecular weight of 551.57 g/mol. Its IUPAC name is 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID71104118
Molecular FormulaC29H30FN3O7
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2cc(CNC(C)CF)c(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)cn1
InChIInChI=1S/C29H30FN3O7/c1-12(9-30)32-11-16-7-17(13-3-4-20(40-2)33-10-13)18-6-14-5-15-8-19(34)24(29(31)39)28(38)22(15)26(36)21(14)27(37)23(18)25(16)35/h3-4,7,10,12,14-15,22,32,35,37-38H,5-6,8-9,11H2,1-2H3,(H2,31,39)
InChIKeyIIRCJYPBHIUVOE-UHFFFAOYSA-N
XLogP2.83
TPSA172.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide 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 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 71104118) is 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2cc(CNC(C)CF)c(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)cn1.
What is the InChIKey of 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is IIRCJYPBHIUVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O7/c1-12(9-30)32-11-16-7-17(13-3-4-20(40-2)33-10-13)18-6-14-5-15-8-19(34)24(29(31)39)28(38)22(15)26(36)21(14)27(37)23(18)25(16)35/h3-4,7,10,12,14-15,22,32,35,37-38H,5-6,8-9,11H2,1-2H3,(H2,31,39).
What are the key properties of 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11-trihydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 71104118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).