(4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C31H32F2N4O8 — CID 54737515

IUPAC(4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@@]1(CNC(=O)c3cc(F)cc(F)c3)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C31H32F2N4O8/c1-36(2)18-5-6-19(38)20-16(18)10-30(12-35-29(44)13-7-14(32)9-15(33)8-13)11-17-23(37(3)4)25(40)21(28(34)43)26(41)31(17,45)27(42)22(30)24(20)39/h5-9,17,23,38-39,41,45H,10-12H2,1-4H3,(H2,34,43)(H,35,44)/t17-,23-,30-,31+/m0/s1
InChIKeyPKSWMQPEEFAPFD-QOLPNDNMSA-N
MW626.61 g/mol
LogP1.11
Rot. Bonds6

About (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 54737515) has the molecular formula C31H32F2N4O8 and a molecular weight of 626.61 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
PubChem CID54737515
Molecular FormulaC31H32F2N4O8
Molecular Weight626.61 g/mol
Exact Mass626.22
IUPAC Name(4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@@]1(CNC(=O)c3cc(F)cc(F)c3)C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C31H32F2N4O8/c1-36(2)18-5-6-19(38)20-16(18)10-30(12-35-29(44)13-7-14(32)9-15(33)8-13)11-17-23(37(3)4)25(40)21(28(34)43)26(41)31(17,45)27(42)22(30)24(20)39/h5-9,17,23,38-39,41,45H,10-12H2,1-4H3,(H2,34,43)(H,35,44)/t17-,23-,30-,31+/m0/s1
InChIKeyPKSWMQPEEFAPFD-QOLPNDNMSA-N
XLogP1.11
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 54737515) is (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@@]1(CNC(=O)c3cc(F)cc(F)c3)C[C@H]3[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,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is PKSWMQPEEFAPFD-QOLPNDNMSA-N. The full InChI is InChI=1S/C31H32F2N4O8/c1-36(2)18-5-6-19(38)20-16(18)10-30(12-35-29(44)13-7-14(32)9-15(33)8-13)11-17-23(37(3)4)25(40)21(28(34)43)26(41)31(17,45)27(42)22(30)24(20)39/h5-9,17,23,38-39,41,45H,10-12H2,1-4H3,(H2,34,43)(H,35,44)/t17-,23-,30-,31+/m0/s1.
What are the key properties of (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 626.61 g/mol, XLogP of 1.11, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-5a-[[(3,5-difluorobenzoyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54737515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).