(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H32FN3O8 — CID 130468012

IUPAC(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNCC5CCCCC5)cc(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C28H32FN3O8/c29-16-9-17(32-19(34)11-31-10-12-4-2-1-3-5-12)23(35)21-15(16)7-13-6-14-8-18(33)22(27(30)39)26(38)28(14,40)25(37)20(13)24(21)36/h9,12-14,31,35-36,38,40H,1-8,10-11H2,(H2,30,39)(H,32,34)/t13?,14-,28-/m0/s1
InChIKeyCLRVHEDJEQBQJW-PAOASCBESA-N
MW557.58 g/mol
LogP1.67
Rot. Bonds6

About (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 130468012) has the molecular formula C28H32FN3O8 and a molecular weight of 557.58 g/mol. Its IUPAC name is (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID130468012
Molecular FormulaC28H32FN3O8
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNCC5CCCCC5)cc(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C28H32FN3O8/c29-16-9-17(32-19(34)11-31-10-12-4-2-1-3-5-12)23(35)21-15(16)7-13-6-14-8-18(33)22(27(30)39)26(38)28(14,40)25(37)20(13)24(21)36/h9,12-14,31,35-36,38,40H,1-8,10-11H2,(H2,30,39)(H,32,34)/t13?,14-,28-/m0/s1
InChIKeyCLRVHEDJEQBQJW-PAOASCBESA-N
XLogP1.67
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 51.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 139426923
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146397441
(4S,4aS,5aR,12aR)-9-(3-cyclopentylpropanoylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 148737516
(4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505539
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-propan-2-yl-9-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 130468033
2-methylpropyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 140505762
(4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336042
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 138509366
(12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171037000
9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722932
(4S,4aS,5aR,12aR)-9-[[2-(3,3-difluorocyclopentyl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146397606
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 130468012) is (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CNCC5CCCCC5)cc(F)c4CC3C[C@H]2CC1=O.
What is the InChIKey of (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CLRVHEDJEQBQJW-PAOASCBESA-N. The full InChI is InChI=1S/C28H32FN3O8/c29-16-9-17(32-19(34)11-31-10-12-4-2-1-3-5-12)23(35)21-15(16)7-13-6-14-8-18(33)22(27(30)39)26(38)28(14,40)25(37)20(13)24(21)36/h9,12-14,31,35-36,38,40H,1-8,10-11H2,(H2,30,39)(H,32,34)/t13?,14-,28-/m0/s1.
What are the key properties of (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 557.58 g/mol, XLogP of 1.67, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-9-[[2-(cyclohexylmethylamino)acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 130468012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).