(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride

C33H38ClFN4O6 — CID 171712414

IUPAC(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(CCN)ccc3F)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.Cl
InChIInChI=1S/C33H37FN4O6.ClH/c1-42-30-17-21-5-10-29(30)43-20-32(40)37-27-19-38(33(41)25-16-22(12-14-35)4-9-26(25)34)15-13-28(27)44-24-7-2-23(3-8-24)18-36-31(39)11-6-21;/h2-5,7-10,16-17,27-28H,6,11-15,18-20,35H2,1H3,(H,36,39)(H,37,40);1H/t27-,28-;/m1./s1
InChIKeyOEMOJLIGIUMZAZ-LTRMXRMOSA-N
MW641.14 g/mol
LogP3.18
Rot. Bonds4

About (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride

(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride (PubChem CID 171712414) has the molecular formula C33H38ClFN4O6 and a molecular weight of 641.14 g/mol. Its IUPAC name is (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride.

Molecular Properties

Compound Name(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride
PubChem CID171712414
Molecular FormulaC33H38ClFN4O6
Molecular Weight641.14 g/mol
Exact Mass640.25
IUPAC Name(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(CCN)ccc3F)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.Cl
InChIInChI=1S/C33H37FN4O6.ClH/c1-42-30-17-21-5-10-29(30)43-20-32(40)37-27-19-38(33(41)25-16-22(12-14-35)4-9-26(25)34)15-13-28(27)44-24-7-2-23(3-8-24)18-36-31(39)11-6-21;/h2-5,7-10,16-17,27-28H,6,11-15,18-20,35H2,1H3,(H,36,39)(H,37,40);1H/t27-,28-;/m1./s1
InChIKeyOEMOJLIGIUMZAZ-LTRMXRMOSA-N
XLogP3.18
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.14
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,8R)-6-[3-(3,4-difluorophenyl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170508098
(3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride
CID 171708967
2-[(3R,8R)-14-methoxy-10,19-dioxo-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaen-6-yl]acetamide
CID 171386485
(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505109
(3R,8R)-6-[4-(difluoromethoxy)benzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512330
(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170510865
(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170507761
(3R,7R)-5-(5-chloro-2-fluorobenzoyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
CID 170510552
(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171385300
(3R,8R)-6-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;formic acid
CID 171707276
(3R,8R)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505068
(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170511968

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride?
The IUPAC name of (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride (CID 171712414) is (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride.
What is the SMILES notation for (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride?
The canonical SMILES for (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride is COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(CCN)ccc3F)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.Cl.
What is the InChIKey of (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride?
The InChIKey is OEMOJLIGIUMZAZ-LTRMXRMOSA-N. The full InChI is InChI=1S/C33H37FN4O6.ClH/c1-42-30-17-21-5-10-29(30)43-20-32(40)37-27-19-38(33(41)25-16-22(12-14-35)4-9-26(25)34)15-13-28(27)44-24-7-2-23(3-8-24)18-36-31(39)11-6-21;/h2-5,7-10,16-17,27-28H,6,11-15,18-20,35H2,1H3,(H,36,39)(H,37,40);1H/t27-,28-;/m1./s1.
What are the key properties of (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride?
(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride has a molecular weight of 641.14 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride is sourced from PubChem (CID 171712414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).