[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone

C23H26FN3O4 — CID 87042277

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc(OC)c2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)[nH]c2c1OC
InChIInChI=1S/C23H26FN3O4/c1-29-19-14-20(30-2)22(31-3)21-17(19)13-18(25-21)23(28)27-10-4-9-26(11-12-27)16-7-5-15(24)6-8-16/h5-8,13-14,25H,4,9-12H2,1-3H3
InChIKeyQSCJXLHHHGRAMV-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.69
Rot. Bonds5

About [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 87042277) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
PubChem CID87042277
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc(OC)c2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)[nH]c2c1OC
InChIInChI=1S/C23H26FN3O4/c1-29-19-14-20(30-2)22(31-3)21-17(19)13-18(25-21)23(28)27-10-4-9-26(11-12-27)16-7-5-15(24)6-8-16/h5-8,13-14,25H,4,9-12H2,1-3H3
InChIKeyQSCJXLHHHGRAMV-UHFFFAOYSA-N
XLogP3.69
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 38469661
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
(4-methoxy-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853167
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 87030249
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70758686
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86821428
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 87042277) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc(OC)c2cc(C(=O)N3CCCN(c4ccc(F)cc4)CC3)[nH]c2c1OC.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
The InChIKey is QSCJXLHHHGRAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-29-19-14-20(30-2)22(31-3)21-17(19)13-18(25-21)23(28)27-10-4-9-26(11-12-27)16-7-5-15(24)6-8-16/h5-8,13-14,25H,4,9-12H2,1-3H3.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 427.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 87042277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).