(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C19H14ClNO7 — CID 90746263

IUPAC(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2Cc3cc4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C19H14ClNO7/c20-9-1-2-10(22)13-8(9)4-6-3-7-5-11(23)14(18(21)27)17(26)19(7,28)16(25)12(6)15(13)24/h1-2,4,7,14,22,24,28H,3,5H2,(H2,21,27)/t7-,14?,19-/m0/s1
InChIKeyIZQJNYJNUISZDF-NPJMWECXSA-N
MW403.77 g/mol
LogP0.63
Rot. Bonds1

About (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 90746263) has the molecular formula C19H14ClNO7 and a molecular weight of 403.77 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID90746263
Molecular FormulaC19H14ClNO7
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC Name(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2Cc3cc4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C19H14ClNO7/c20-9-1-2-10(22)13-8(9)4-6-3-7-5-11(23)14(18(21)27)17(26)19(7,28)16(25)12(6)15(13)24/h1-2,4,7,14,22,24,28H,3,5H2,(H2,21,27)/t7-,14?,19-/m0/s1
InChIKeyIZQJNYJNUISZDF-NPJMWECXSA-N
XLogP0.63
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91254674
7-cyclopentyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229739
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91343594
[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate
CID 91103384
(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229308
(4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 136652218
4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229625
(4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58648230
(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10194864
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91263289
(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10217681

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 90746263) is (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2Cc3cc4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is IZQJNYJNUISZDF-NPJMWECXSA-N. The full InChI is InChI=1S/C19H14ClNO7/c20-9-1-2-10(22)13-8(9)4-6-3-7-5-11(23)14(18(21)27)17(26)19(7,28)16(25)12(6)15(13)24/h1-2,4,7,14,22,24,28H,3,5H2,(H2,21,27)/t7-,14?,19-/m0/s1.
What are the key properties of (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 403.77 g/mol, XLogP of 0.63, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90746263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).