2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate

C28H25FN2O9 — CID 58647412

IUPAC2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)OCCF)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C28H25FN2O9/c29-7-8-40-27(38)31-15-3-1-12(2-4-15)16-5-6-18(32)21-17(16)10-13-9-14-11-19(33)22(26(30)37)25(36)28(14,39)24(35)20(13)23(21)34/h1-6,13-14,32,34,36,39H,7-11H2,(H2,30,37)(H,31,38)/t13-,14+,28+/m1/s1
InChIKeyNGPCORGPWWNLFP-VSGRFQRGSA-N
MW552.51 g/mol
LogP2.61
Rot. Bonds5

About 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate

2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate (PubChem CID 58647412) has the molecular formula C28H25FN2O9 and a molecular weight of 552.51 g/mol. Its IUPAC name is 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
PubChem CID58647412
Molecular FormulaC28H25FN2O9
Molecular Weight552.51 g/mol
Exact Mass552.15
IUPAC Name2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)OCCF)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C28H25FN2O9/c29-7-8-40-27(38)31-15-3-1-12(2-4-15)16-5-6-18(32)21-17(16)10-13-9-14-11-19(33)22(26(30)37)25(36)28(14,39)24(35)20(13)23(21)34/h1-6,13-14,32,34,36,39H,7-11H2,(H2,30,37)(H,31,38)/t13-,14+,28+/m1/s1
InChIKeyNGPCORGPWWNLFP-VSGRFQRGSA-N
XLogP2.61
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate (CID 58647412) is 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)OCCF)cc5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate?
The InChIKey is NGPCORGPWWNLFP-VSGRFQRGSA-N. The full InChI is InChI=1S/C28H25FN2O9/c29-7-8-40-27(38)31-15-3-1-12(2-4-15)16-5-6-18(32)21-17(16)10-13-9-14-11-19(33)22(26(30)37)25(36)28(14,39)24(35)20(13)23(21)34/h1-6,13-14,32,34,36,39H,7-11H2,(H2,30,37)(H,31,38)/t13-,14+,28+/m1/s1.
What are the key properties of 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate?
2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate has a molecular weight of 552.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate is sourced from PubChem (CID 58647412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).