(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone

C21H31N3O3 — CID 44600842

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone
SMILESCOc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1
InChIInChI=1S/C21H31N3O3/c1-26-17-7-3-8-18(13-17)27-19-14-20(22-15-19)21(25)24-10-4-9-23(11-12-24)16-5-2-6-16/h3,7-8,13,16,19-20,22H,2,4-6,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyWNLSGTBVFOLKNA-VQTJNVASSA-N
MW373.50 g/mol
LogP1.89
Rot. Bonds5

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone (PubChem CID 44600842) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone
PubChem CID44600842
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone
SMILESCOc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1
InChIInChI=1S/C21H31N3O3/c1-26-17-7-3-8-18(13-17)27-19-14-20(22-15-19)21(25)24-10-4-9-23(11-12-24)16-5-2-6-16/h3,7-8,13,16,19-20,22H,2,4-6,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyWNLSGTBVFOLKNA-VQTJNVASSA-N
XLogP1.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone (CID 44600842) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone is COc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone?
The InChIKey is WNLSGTBVFOLKNA-VQTJNVASSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-26-17-7-3-8-18(13-17)27-19-14-20(22-15-19)21(25)24-10-4-9-23(11-12-24)16-5-2-6-16/h3,7-8,13,16,19-20,22H,2,4-6,9-12,14-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44600842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).