(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C30H30F2IN3O7 — CID 163836968

IUPAC(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(F)cc2F)c(O)c2c1C[C@@]1(I)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H30F2IN3O7/c1-28-11-29(33)10-15-17(35(2)3)9-14(13-7-6-12(31)8-16(13)32)21(37)18(15)22(38)20(29)26(41)30(28,43)25(40)19(27(34)42)23(39)24(28)36(4)5/h6-9,24,37-38,40,43H,10-11H2,1-5H3,(H2,34,42)/t24-,28+,29-,30-/m1/s1
InChIKeyRJZYFUVRAJLBCQ-XVVVQISBSA-N
MW709.48 g/mol
LogP2.92
Rot. Bonds4

About (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 163836968) has the molecular formula C30H30F2IN3O7 and a molecular weight of 709.48 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID163836968
Molecular FormulaC30H30F2IN3O7
Molecular Weight709.48 g/mol
Exact Mass709.11
IUPAC Name(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(F)cc2F)c(O)c2c1C[C@@]1(I)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H30F2IN3O7/c1-28-11-29(33)10-15-17(35(2)3)9-14(13-7-6-12(31)8-16(13)32)21(37)18(15)22(38)20(29)26(41)30(28,43)25(40)19(27(34)42)23(39)24(28)36(4)5/h6-9,24,37-38,40,43H,10-11H2,1-5H3,(H2,34,42)/t24-,28+,29-,30-/m1/s1
InChIKeyRJZYFUVRAJLBCQ-XVVVQISBSA-N
XLogP2.92
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.48
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-fluoro-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506101
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505498
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505521
4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid
CID 89490166
butyl 3-[(5aS,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-5a,6a-dimethyl-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 140505437
(4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506040
(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505693
CID 88935208
CID 88935208
2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
CID 140505662
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7,9-bis[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505542
9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681007
(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505564

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 163836968) is (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccc(F)cc2F)c(O)c2c1C[C@@]1(I)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is RJZYFUVRAJLBCQ-XVVVQISBSA-N. The full InChI is InChI=1S/C30H30F2IN3O7/c1-28-11-29(33)10-15-17(35(2)3)9-14(13-7-6-12(31)8-16(13)32)21(37)18(15)22(38)20(29)26(41)30(28,43)25(40)19(27(34)42)23(39)24(28)36(4)5/h6-9,24,37-38,40,43H,10-11H2,1-5H3,(H2,34,42)/t24-,28+,29-,30-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 709.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 163836968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).