(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione

C32H36FN7O3 — CID 166615969

IUPAC(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
SMILESCc1[nH]c2c(F)cccc2c1CC(=O)N1CCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C32H36FN7O3/c1-20-24(23-11-6-12-25(33)29(23)34-20)19-28(42)38-15-8-14-27(41)39-16-7-13-26(39)32(43)35-21(2)31-36-30(37-40(31)18-17-38)22-9-4-3-5-10-22/h3-6,9-12,21,26,34H,7-8,13-19H2,1-2H3,(H,35,43)/t21-,26-/m0/s1
InChIKeyGOESYUSGMINWDW-LVXARBLLSA-N
MW585.68 g/mol
LogP3.91
Rot. Bonds3

About (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione

(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione (PubChem CID 166615969) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione.

Molecular Properties

Compound Name(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
PubChem CID166615969
Molecular FormulaC32H36FN7O3
Molecular Weight585.68 g/mol
Exact Mass585.29
IUPAC Name(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
SMILESCc1[nH]c2c(F)cccc2c1CC(=O)N1CCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C32H36FN7O3/c1-20-24(23-11-6-12-25(33)29(23)34-20)19-28(42)38-15-8-14-27(41)39-16-7-13-26(39)32(43)35-21(2)31-36-30(37-40(31)18-17-38)22-9-4-3-5-10-22/h3-6,9-12,21,26,34H,7-8,13-19H2,1-2H3,(H,35,43)/t21-,26-/m0/s1
InChIKeyGOESYUSGMINWDW-LVXARBLLSA-N
XLogP3.91
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The IUPAC name of (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione (CID 166615969) is (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione.
What is the SMILES notation for (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The canonical SMILES for (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione is Cc1[nH]c2c(F)cccc2c1CC(=O)N1CCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2nc(-c3ccccc3)nn2CC1.
What is the InChIKey of (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The InChIKey is GOESYUSGMINWDW-LVXARBLLSA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-20-24(23-11-6-12-25(33)29(23)34-20)19-28(42)38-15-8-14-27(41)39-16-7-13-26(39)32(43)35-21(2)31-36-30(37-40(31)18-17-38)22-9-4-3-5-10-22/h3-6,9-12,21,26,34H,7-8,13-19H2,1-2H3,(H,35,43)/t21-,26-/m0/s1.
What are the key properties of (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione has a molecular weight of 585.68 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166615969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).