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

C31H29FN2O9 — CID 91381307

IUPACN-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)cc5)cc(CNC(=O)C5CCCO5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C31H29FN2O9/c32-17-5-3-13(4-6-17)18-10-15(12-34-30(41)21-2-1-7-43-21)25(36)23-19(18)9-14-8-16-11-20(35)24(29(33)40)28(39)31(16,42)27(38)22(14)26(23)37/h3-6,10,14,16,21-22,24,36,42H,1-2,7-9,11-12H2,(H2,33,40)(H,34,41)/t14-,16+,21?,22?,24?,31+/m1/s1
InChIKeyHTDJRJVBXONQLI-DOJCRJNNSA-N
MW592.58 g/mol
LogP0.93
Rot. Bonds5

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

N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide (PubChem CID 91381307) has the molecular formula C31H29FN2O9 and a molecular weight of 592.58 g/mol. Its IUPAC name is N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide
PubChem CID91381307
Molecular FormulaC31H29FN2O9
Molecular Weight592.58 g/mol
Exact Mass592.19
IUPAC NameN-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)cc5)cc(CNC(=O)C5CCCO5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C31H29FN2O9/c32-17-5-3-13(4-6-17)18-10-15(12-34-30(41)21-2-1-7-43-21)25(36)23-19(18)9-14-8-16-11-20(35)24(29(33)40)28(39)31(16,42)27(38)22(14)26(23)37/h3-6,10,14,16,21-22,24,36,42H,1-2,7-9,11-12H2,(H2,33,40)(H,34,41)/t14-,16+,21?,22?,24?,31+/m1/s1
InChIKeyHTDJRJVBXONQLI-DOJCRJNNSA-N
XLogP0.93
TPSA190.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

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CID 90981530
(4aS,5aR,12aS)-7-ethyl-10,12a-dihydroxy-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide
CID 54699282
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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CID 90714035
(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91130389
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325180
(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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CID 91393026
(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91427755
(4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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N-[[(5aR,6aS,10aR)-9-carbamoyl-1,10a,12-trihydroxy-8,10,11-trioxo-4-(4-oxocyclohexa-1,5-dien-1-yl)-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 91328574

Frequently Asked Questions

What is the IUPAC name of N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide (CID 91381307) is N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(F)cc5)cc(CNC(=O)C5CCCO5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide?
The InChIKey is HTDJRJVBXONQLI-DOJCRJNNSA-N. The full InChI is InChI=1S/C31H29FN2O9/c32-17-5-3-13(4-6-17)18-10-15(12-34-30(41)21-2-1-7-43-21)25(36)23-19(18)9-14-8-16-11-20(35)24(29(33)40)28(39)31(16,42)27(38)22(14)26(23)37/h3-6,10,14,16,21-22,24,36,42H,1-2,7-9,11-12H2,(H2,33,40)(H,34,41)/t14-,16+,21?,22?,24?,31+/m1/s1.
What are the key properties of N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide?
N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 91381307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).