(4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C24H26F2N4O4 — CID 130195553

IUPAC(4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN1C[C@@H]2CC(N3CCCC3)c3c(C(=O)NCc4cccc(F)c4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C24H26F2N4O4/c1-2-28-12-14-10-16(29-8-3-4-9-29)19-17(21(31)22(32)20(24(28)34)30(14)19)23(33)27-11-13-6-5-7-15(25)18(13)26/h5-7,14,16,32H,2-4,8-12H2,1H3,(H,27,33)/t14-,16?/m0/s1
InChIKeySSQNWLXPFZZYFY-LBAUFKAWSA-N
MW472.49 g/mol
LogP2.32
Rot. Bonds5

About (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 130195553) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID130195553
Molecular FormulaC24H26F2N4O4
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name(4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN1C[C@@H]2CC(N3CCCC3)c3c(C(=O)NCc4cccc(F)c4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C24H26F2N4O4/c1-2-28-12-14-10-16(29-8-3-4-9-29)19-17(21(31)22(32)20(24(28)34)30(14)19)23(33)27-11-13-6-5-7-15(25)18(13)26/h5-7,14,16,32H,2-4,8-12H2,1H3,(H,27,33)/t14-,16?/m0/s1
InChIKeySSQNWLXPFZZYFY-LBAUFKAWSA-N
XLogP2.32
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 130195553) is (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN1C[C@@H]2CC(N3CCCC3)c3c(C(=O)NCc4cccc(F)c4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is SSQNWLXPFZZYFY-LBAUFKAWSA-N. The full InChI is InChI=1S/C24H26F2N4O4/c1-2-28-12-14-10-16(29-8-3-4-9-29)19-17(21(31)22(32)20(24(28)34)30(14)19)23(33)27-11-13-6-5-7-15(25)18(13)26/h5-7,14,16,32H,2-4,8-12H2,1H3,(H,27,33)/t14-,16?/m0/s1.
What are the key properties of (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
(4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-pyrrolidin-1-yl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 130195553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).