[4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride

C22H29ClF3N5O4 — CID 18470659

IUPAC[4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCOc1cc(OCC(F)(F)F)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1.Cl
InChIInChI=1S/C22H28F3N5O4.ClH/c1-32-15-11-17-20(18(12-15)34-14-22(23,24)25)16(26)13-19(27-17)28-3-2-4-29(6-5-28)21(31)30-7-9-33-10-8-30;/h11-13H,2-10,14H2,1H3,(H2,26,27);1H
InChIKeyVYMFHKGUEKSJAH-UHFFFAOYSA-N
MW519.95 g/mol
LogP3.15
Rot. Bonds4

About [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride

[4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 18470659) has the molecular formula C22H29ClF3N5O4 and a molecular weight of 519.95 g/mol. Its IUPAC name is [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID18470659
Molecular FormulaC22H29ClF3N5O4
Molecular Weight519.95 g/mol
Exact Mass519.19
IUPAC Name[4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCOc1cc(OCC(F)(F)F)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1.Cl
InChIInChI=1S/C22H28F3N5O4.ClH/c1-32-15-11-17-20(18(12-15)34-14-22(23,24)25)16(26)13-19(27-17)28-3-2-4-29(6-5-28)21(31)30-7-9-33-10-8-30;/h11-13H,2-10,14H2,1H3,(H2,26,27);1H
InChIKeyVYMFHKGUEKSJAH-UHFFFAOYSA-N
XLogP3.15
TPSA93.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride with MolForge

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Related Compounds

[4-(4-amino-5-cyclobutyloxy-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 18470658
[4-(4-amino-6-cyclobutyloxy-7-methoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 18470634
2-(2-amino-5-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 102702500
(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride
CID 70405343
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 122333617
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334342
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 25268149
[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 42629045
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55917636
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
(3-methoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292475

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride (CID 18470659) is [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride is COc1cc(OCC(F)(F)F)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1.Cl.
What is the InChIKey of [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is VYMFHKGUEKSJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O4.ClH/c1-32-15-11-17-20(18(12-15)34-14-22(23,24)25)16(26)13-19(27-17)28-3-2-4-29(6-5-28)21(31)30-7-9-33-10-8-30;/h11-13H,2-10,14H2,1H3,(H2,26,27);1H.
What are the key properties of [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
[4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 519.95 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-7-methoxy-5-(2,2,2-trifluoroethoxy)quinolin-2-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 18470659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).