(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32FN3O7 — CID 123688199

About (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123688199) has the molecular formula C27H32FN3O7 and a molecular weight of 529.57 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123688199
• Molecular Formula: C27H32FN3O7
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.22
• IUPAC Name: (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CC1
• InChI: InChI=1S/C27H32FN3O7/c1-30(2)21-15-7-12-6-14-18(16(32)8-13(20(14)28)10-31(3)9-11-4-5-11)22(33)17(12)24(35)27(15,38)25(36)19(23(21)34)26(29)37/h8,11-12,15,17,19,21,32,38H,4-7,9-10H2,1-3H3,(H2,29,37)/t12-,15-,17?,19?,21-,27-/m0/s1
• InChIKey: ADXWKUHNOFUIMY-WMHBQIDOSA-N
• XLogP: -0.15
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123688199) is (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CC1.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ADXWKUHNOFUIMY-WMHBQIDOSA-N. The full InChI is InChI=1S/C27H32FN3O7/c1-30(2)21-15-7-12-6-14-18(16(32)8-13(20(14)28)10-31(3)9-11-4-5-11)22(33)17(12)24(35)27(15,38)25(36)19(23(21)34)26(29)37/h8,11-12,15,17,19,21,32,38H,4-7,9-10H2,1-3H3,(H2,29,37)/t12-,15-,17?,19?,21-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 529.57 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123688199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).