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

C31H31FN4O8 — CID 56949609

IUPAC(4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5Cc6ccccc6C5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H31FN4O8/c1-35(2)24-17-8-15-7-16-18(32)9-19(34-20(37)12-36-10-13-5-3-4-6-14(13)11-36)25(38)22(16)26(39)21(15)28(41)31(17,44)29(42)23(27(24)40)30(33)43/h3-6,9,15,17,24,38-39,42,44H,7-8,10-12H2,1-2H3,(H2,33,43)(H,34,37)/t15-,17-,24-,31-/m0/s1
InChIKeyVKCZXLIXYIHECX-PEQOZMLISA-N
MW606.61 g/mol
LogP1.06
Rot. Bonds5

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

(4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56949609) has the molecular formula C31H31FN4O8 and a molecular weight of 606.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56949609
Molecular FormulaC31H31FN4O8
Molecular Weight606.61 g/mol
Exact Mass606.21
IUPAC Name(4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5Cc6ccccc6C5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H31FN4O8/c1-35(2)24-17-8-15-7-16-18(32)9-19(34-20(37)12-36-10-13-5-3-4-6-14(13)11-36)25(38)22(16)26(39)21(15)28(41)31(17,44)29(42)23(27(24)40)30(33)43/h3-6,9,15,17,24,38-39,42,44H,7-8,10-12H2,1-2H3,(H2,33,43)(H,34,37)/t15-,17-,24-,31-/m0/s1
InChIKeyVKCZXLIXYIHECX-PEQOZMLISA-N
XLogP1.06
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56949609) is (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-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 (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5Cc6ccccc6C5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is VKCZXLIXYIHECX-PEQOZMLISA-N. The full InChI is InChI=1S/C31H31FN4O8/c1-35(2)24-17-8-15-7-16-18(32)9-19(34-20(37)12-36-10-13-5-3-4-6-14(13)11-36)25(38)22(16)26(39)21(15)28(41)31(17,44)29(42)23(27(24)40)30(33)43/h3-6,9,15,17,24,38-39,42,44H,7-8,10-12H2,1-2H3,(H2,33,43)(H,34,37)/t15-,17-,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 606.61 g/mol, XLogP of 1.06, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56949609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).