(6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

C26H25FN4O2 — CID 56663560

IUPAC(6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1
InChIInChI=1S/C26H25FN4O2/c27-18-5-3-6-19(13-18)29-26(33)31-15-17(25(32)30-9-1-2-10-30)11-21-20-7-4-8-22-24(20)16(14-28-22)12-23(21)31/h3-8,11,13-14,17,23,28H,1-2,9-10,12,15H2,(H,29,33)/t17-,23-/m1/s1
InChIKeyYGPFKAKIRJHMEB-UZUQRXQVSA-N
MW444.51 g/mol
LogP4.40
Rot. Bonds2

About (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

(6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 56663560) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
PubChem CID56663560
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name(6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1
InChIInChI=1S/C26H25FN4O2/c27-18-5-3-6-19(13-18)29-26(33)31-15-17(25(32)30-9-1-2-10-30)11-21-20-7-4-8-22-24(20)16(14-28-22)12-23(21)31/h3-8,11,13-14,17,23,28H,1-2,9-10,12,15H2,(H,29,33)/t17-,23-/m1/s1
InChIKeyYGPFKAKIRJHMEB-UZUQRXQVSA-N
XLogP4.40
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (CID 56663560) is (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.
What is the SMILES notation for (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1.
What is the InChIKey of (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is YGPFKAKIRJHMEB-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-18-5-3-6-19(13-18)29-26(33)31-15-17(25(32)30-9-1-2-10-30)11-21-20-7-4-8-22-24(20)16(14-28-22)12-23(21)31/h3-8,11,13-14,17,23,28H,1-2,9-10,12,15H2,(H,29,33)/t17-,23-/m1/s1.
What are the key properties of (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-(3-fluorophenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 56663560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).