(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H29FN2O7 — CID 90918956

IUPAC(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(CCF)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C29H29FN2O7/c1-32(9-8-30)13-14-2-4-15(5-3-14)18-6-7-20(33)23-19(18)11-16-10-17-12-21(34)24(28(31)38)27(37)29(17,39)26(36)22(16)25(23)35/h2-7,16-17,22,24,33,39H,8-13H2,1H3,(H2,31,38)/t16-,17+,22?,24?,29+/m1/s1
InChIKeyZIAPUZJQMGKEGG-BOMIOUNMSA-N
MW536.56 g/mol
LogP1.40
Rot. Bonds6

About (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90918956) has the molecular formula C29H29FN2O7 and a molecular weight of 536.56 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90918956
Molecular FormulaC29H29FN2O7
Molecular Weight536.56 g/mol
Exact Mass536.20
IUPAC Name(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(CCF)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C29H29FN2O7/c1-32(9-8-30)13-14-2-4-15(5-3-14)18-6-7-20(33)23-19(18)11-16-10-17-12-21(34)24(28(31)38)27(37)29(17,39)26(36)22(16)25(23)35/h2-7,16-17,22,24,33,39H,8-13H2,1H3,(H2,31,38)/t16-,17+,22?,24?,29+/m1/s1
InChIKeyZIAPUZJQMGKEGG-BOMIOUNMSA-N
XLogP1.40
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91588591
(4aS,5aR,12aS)-7-[4-(anilinomethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436910
methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate
CID 91534212
(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91106911
(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91531052
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxyiminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91125654
(4aS,5aR,12aS)-7-[5-(hydroperoxymethyl)furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90716696
methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 91377121
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91318289
(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91130389
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325180

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90918956) is (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(CCF)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1.
What is the InChIKey of (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZIAPUZJQMGKEGG-BOMIOUNMSA-N. The full InChI is InChI=1S/C29H29FN2O7/c1-32(9-8-30)13-14-2-4-15(5-3-14)18-6-7-20(33)23-19(18)11-16-10-17-12-21(34)24(28(31)38)27(37)29(17,39)26(36)22(16)25(23)35/h2-7,16-17,22,24,33,39H,8-13H2,1H3,(H2,31,38)/t16-,17+,22?,24?,29+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90918956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).