(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H26FN3O7 — CID 73387760

IUPAC(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN1CCCC1c1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C24H26FN3O7/c1-28-4-2-3-12(28)9-7-13(29)15-10(17(9)25)5-8-6-11-18(26)20(31)16(23(27)34)22(33)24(11,35)21(32)14(8)19(15)30/h7-8,11-12,18,29-30,33,35H,2-6,26H2,1H3,(H2,27,34)/t8-,11-,12?,18-,24-/m0/s1
InChIKeyBEMQLKNMGURHHK-GZPHHSKGSA-N
MW487.48 g/mol
LogP0.27
Rot. Bonds2

About (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 73387760) has the molecular formula C24H26FN3O7 and a molecular weight of 487.48 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID73387760
Molecular FormulaC24H26FN3O7
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN1CCCC1c1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C24H26FN3O7/c1-28-4-2-3-12(28)9-7-13(29)15-10(17(9)25)5-8-6-11-18(26)20(31)16(23(27)34)22(33)24(11,35)21(32)14(8)19(15)30/h7-8,11-12,18,29-30,33,35H,2-6,26H2,1H3,(H2,27,34)/t8-,11-,12?,18-,24-/m0/s1
InChIKeyBEMQLKNMGURHHK-GZPHHSKGSA-N
XLogP0.27
TPSA187.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335847
(4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335825
(4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335808
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335779
4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229558
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836289
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713201
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836580
(6aR,10S,10aS,11aR)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 73387329
(5R,9R,10S,12R)-9-(dimethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
CID 121288108
(5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
CID 73388192
(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121287978

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 73387760) is (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN1CCCC1c1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BEMQLKNMGURHHK-GZPHHSKGSA-N. The full InChI is InChI=1S/C24H26FN3O7/c1-28-4-2-3-12(28)9-7-13(29)15-10(17(9)25)5-8-6-11-18(26)20(31)16(23(27)34)22(33)24(11,35)21(32)14(8)19(15)30/h7-8,11-12,18,29-30,33,35H,2-6,26H2,1H3,(H2,27,34)/t8-,11-,12?,18-,24-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 0.27, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 73387760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).