(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone

C20H22N2O2 — CID 17164721

IUPAC(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
SMILESCN1CCCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H22N2O2/c1-21-11-6-12-22(14-13-21)20(23)19-15-7-2-4-9-17(15)24-18-10-5-3-8-16(18)19/h2-5,7-10,19H,6,11-14H2,1H3
InChIKeyUJVFSYSPEUBMFS-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.09
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone (PubChem CID 17164721) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
PubChem CID17164721
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
SMILESCN1CCCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H22N2O2/c1-21-11-6-12-22(14-13-21)20(23)19-15-7-2-4-9-17(15)24-18-10-5-3-8-16(18)19/h2-5,7-10,19H,6,11-14H2,1H3
InChIKeyUJVFSYSPEUBMFS-UHFFFAOYSA-N
XLogP3.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 131703888
[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone
CID 122245357
(4-methylsulfonylpiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 71805694
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
CID 1246532
[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121105783
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
N-cyclopropyl-1-(9H-xanthene-9-carbonyl)piperidine-4-carboxamide
CID 55903636
2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
N-[[1-(9H-xanthene-9-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 71896595
[3-(4-chlorophenyl)azepan-1-yl]-(9H-xanthen-9-yl)methanone
CID 121146566

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone (CID 17164721) is (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone is CN1CCCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone?
The InChIKey is UJVFSYSPEUBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-21-11-6-12-22(14-13-21)20(23)19-15-7-2-4-9-17(15)24-18-10-5-3-8-16(18)19/h2-5,7-10,19H,6,11-14H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone has a molecular weight of 322.41 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 17164721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).