(4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C26H25FN2O7 — CID 88576278

About (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 88576278) has the molecular formula C26H25FN2O7 and a molecular weight of 496.49 g/mol. Its IUPAC name is (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 88576278
• Molecular Formula: C26H25FN2O7
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.16
• IUPAC Name: (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CNCCF)cc5c4O)C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C26H25FN2O7/c27-3-4-29-10-11-1-2-12-6-13-7-14-8-15-9-17(30)20(25(28)35)24(34)26(15,36)23(33)19(14)22(32)18(13)21(31)16(12)5-11/h1-2,5-6,14-15,29,31-32,34,36H,3-4,7-10H2,(H2,28,35)/t14-,15-,26-/m0/s1
• InChIKey: CIFZHPQYAKOYLP-USBFQFRLSA-N
• XLogP: 1.64
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 88576278) is (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CNCCF)cc5c4O)C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is CIFZHPQYAKOYLP-USBFQFRLSA-N. The full InChI is InChI=1S/C26H25FN2O7/c27-3-4-29-10-11-1-2-12-6-13-7-14-8-15-9-17(30)20(25(28)35)24(34)26(15,36)23(33)19(14)22(32)18(13)21(31)16(12)5-11/h1-2,5-6,14-15,29,31-32,34,36H,3-4,7-10H2,(H2,28,35)/t14-,15-,26-/m0/s1.

What are the key properties of (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 88576278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).