N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C26H25FN4O9 — CID 91088528

IUPACN-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1
InChIInChI=1S/C26H25FN4O9/c1-8-4-14(30-40-8)25(38)29-13-7-12(27)10-5-9-6-11-18(31(2)3)21(34)17(24(28)37)23(36)26(11,39)22(35)15(9)20(33)16(10)19(13)32/h4,7,9,11,15,17-18,32,39H,5-6H2,1-3H3,(H2,28,37)(H,29,38)/t9-,11-,15?,17?,18-,26-/m0/s1
InChIKeyHCASIXHVMJQEHP-RBQCSVSPSA-N
MW556.50 g/mol
LogP-0.45
Rot. Bonds4

About N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 91088528) has the molecular formula C26H25FN4O9 and a molecular weight of 556.50 g/mol. Its IUPAC name is N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID91088528
Molecular FormulaC26H25FN4O9
Molecular Weight556.50 g/mol
Exact Mass556.16
IUPAC NameN-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1
InChIInChI=1S/C26H25FN4O9/c1-8-4-14(30-40-8)25(38)29-13-7-12(27)10-5-9-6-11-18(31(2)3)21(34)17(24(28)37)23(36)26(11,39)22(35)15(9)20(33)16(10)19(13)32/h4,7,9,11,15,17-18,32,39H,5-6H2,1-3H3,(H2,28,37)(H,29,38)/t9-,11-,15?,17?,18-,26-/m0/s1
InChIKeyHCASIXHVMJQEHP-RBQCSVSPSA-N
XLogP-0.45
TPSA210.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 56950431
(4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57069259
(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57144444
(4S,4aS,5aR,12aS)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90690443
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propan-2-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90703915
(2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide
CID 90707360
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90745197
(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90760035
(4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90826354
(4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90826585
4-[Ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90829633
9-[[2-(cyclopentylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-5a-methyl-1,3,11,12-tetraoxo-4a,5,6,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90853295

Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 91088528) is N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1.
What is the InChIKey of N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HCASIXHVMJQEHP-RBQCSVSPSA-N. The full InChI is InChI=1S/C26H25FN4O9/c1-8-4-14(30-40-8)25(38)29-13-7-12(27)10-5-9-6-11-18(31(2)3)21(34)17(24(28)37)23(36)26(11,39)22(35)15(9)20(33)16(10)19(13)32/h4,7,9,11,15,17-18,32,39H,5-6H2,1-3H3,(H2,28,37)(H,29,38)/t9-,11-,15?,17?,18-,26-/m0/s1.
What are the key properties of N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 556.50 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91088528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).