(4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H31FN4O6 — CID 137103792

About (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137103792) has the molecular formula C30H31FN4O6 and a molecular weight of 562.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137103792
• Molecular Formula: C30H31FN4O6
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.22
• IUPAC Name: (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CN5Cc6ccccc6C5)cc(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C30H31FN4O6/c1-34(2)24-18-8-15-7-17-21(25(37)20(15)28(39)30(18,41)27(32)22(26(24)38)29(33)40)19(36)9-16(23(17)31)12-35-10-13-5-3-4-6-14(13)11-35/h3-6,9,15,18,24,32,36-38,41H,7-8,10-12H2,1-2H3,(H2,33,40)/b32-27+/t15-,18-,24-,30+/m0/s1
• InChIKey: UCWLADZMSAQPEV-WJQCJWGVSA-N
• XLogP: 2.07
• TPSA: 171.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137103792) is (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CN5Cc6ccccc6C5)cc(O)c4C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is UCWLADZMSAQPEV-WJQCJWGVSA-N. The full InChI is InChI=1S/C30H31FN4O6/c1-34(2)24-18-8-15-7-17-21(25(37)20(15)28(39)30(18,41)27(32)22(26(24)38)29(33)40)19(36)9-16(23(17)31)12-35-10-13-5-3-4-6-14(13)11-35/h3-6,9,15,18,24,32,36-38,41H,7-8,10-12H2,1-2H3,(H2,33,40)/b32-27+/t15-,18-,24-,30+/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 2.07, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137103792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).