(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

C33H35F2N3O6 — CID 170508098

IUPAC(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)CCc3ccc(F)c(F)c3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C33H35F2N3O6/c1-42-30-17-22-5-11-29(30)43-20-32(40)37-27-19-38(33(41)13-7-21-4-10-25(34)26(35)16-21)15-14-28(27)44-24-8-2-23(3-9-24)18-36-31(39)12-6-22/h2-5,8-11,16-17,27-28H,6-7,12-15,18-20H2,1H3,(H,36,39)(H,37,40)/t27-,28-/m1/s1
InChIKeyOAKASGJYJPKITH-VSGBNLITSA-N
MW607.65 g/mol
LogP3.71
Rot. Bonds4

About (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

(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 (PubChem CID 170508098) has the molecular formula C33H35F2N3O6 and a molecular weight of 607.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170508098
Molecular FormulaC33H35F2N3O6
Molecular Weight607.65 g/mol
Exact Mass607.25
IUPAC Name(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
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)CCc3ccc(F)c(F)c3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C33H35F2N3O6/c1-42-30-17-22-5-11-29(30)43-20-32(40)37-27-19-38(33(41)13-7-21-4-10-25(34)26(35)16-21)15-14-28(27)44-24-8-2-23(3-9-24)18-36-31(39)12-6-22/h2-5,8-11,16-17,27-28H,6-7,12-15,18-20H2,1H3,(H,36,39)(H,37,40)/t27-,28-/m1/s1
InChIKeyOAKASGJYJPKITH-VSGBNLITSA-N
XLogP3.71
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-(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)-25-fluoro-14-methoxy-6-(3-pyridin-3-ylpropanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169421572
(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)-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
(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
(3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137345009
(3R,8R)-6-[(5-acetylthiophen-3-yl)methyl]-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 171386600

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)CCc3ccc(F)c(F)c3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is OAKASGJYJPKITH-VSGBNLITSA-N. The full InChI is InChI=1S/C33H35F2N3O6/c1-42-30-17-22-5-11-29(30)43-20-32(40)37-27-19-38(33(41)13-7-21-4-10-25(34)26(35)16-21)15-14-28(27)44-24-8-2-23(3-9-24)18-36-31(39)12-6-22/h2-5,8-11,16-17,27-28H,6-7,12-15,18-20H2,1H3,(H,36,39)(H,37,40)/t27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.65 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170508098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).