(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C27H28FN3O7 — CID 54728950

IUPAC(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(c(O)c3cc(F)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C27H28FN3O7/c1-30(2)19-12-6-5-11(28)9-13(12)21(32)17-14(19)7-10-8-15-20(31(3)4)23(34)18(26(29)37)25(36)27(15,38)24(35)16(10)22(17)33/h5-6,9-10,15,20,32-33,36,38H,7-8H2,1-4H3,(H2,29,37)/t10-,15-,20-,27-/m0/s1
InChIKeyPMRVOYIFWWRXCE-CMPVHZPISA-N
MW525.53 g/mol
LogP1.32
Rot. Bonds3

About (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54728950) has the molecular formula C27H28FN3O7 and a molecular weight of 525.53 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54728950
Molecular FormulaC27H28FN3O7
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(c(O)c3cc(F)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C27H28FN3O7/c1-30(2)19-12-6-5-11(28)9-13(12)21(32)17-14(19)7-10-8-15-20(31(3)4)23(34)18(26(29)37)25(36)27(15,38)24(35)16(10)22(17)33/h5-6,9-10,15,20,32-33,36,38H,7-8H2,1-4H3,(H2,29,37)/t10-,15-,20-,27-/m0/s1
InChIKeyPMRVOYIFWWRXCE-CMPVHZPISA-N
XLogP1.32
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54728950) is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)c1c2c(c(O)c3cc(F)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is PMRVOYIFWWRXCE-CMPVHZPISA-N. The full InChI is InChI=1S/C27H28FN3O7/c1-30(2)19-12-6-5-11(28)9-13(12)21(32)17-14(19)7-10-8-15-20(31(3)4)23(34)18(26(29)37)25(36)27(15,38)24(35)16(10)22(17)33/h5-6,9-10,15,20,32-33,36,38H,7-8H2,1-4H3,(H2,29,37)/t10-,15-,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 1.32, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54728950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).