(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

C31H31ClFN3O7 — CID 170510552

IUPAC(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
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)c3cc(Cl)ccc3F)C[C@H]1O2
InChIInChI=1S/C31H31ClFN3O7/c1-40-26-13-21-7-5-19(26)14-34-29(37)10-4-18-3-9-25(27(11-18)41-2)42-17-30(38)35-24-15-36(16-28(24)43-21)31(39)22-12-20(32)6-8-23(22)33/h3,5-9,11-13,24,28H,4,10,14-17H2,1-2H3,(H,34,37)(H,35,38)/t24-,28-/m1/s1
InChIKeyGWZMVDCTBSAPKZ-UFHPHHKVSA-N
MW612.05 g/mol
LogP3.53
Rot. Bonds3

About (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

(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 (PubChem CID 170510552) has the molecular formula C31H31ClFN3O7 and a molecular weight of 612.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170510552
Molecular FormulaC31H31ClFN3O7
Molecular Weight612.05 g/mol
Exact Mass611.18
IUPAC Name(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
SMILESCOc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)c3cc(Cl)ccc3F)C[C@H]1O2
InChIInChI=1S/C31H31ClFN3O7/c1-40-26-13-21-7-5-19(26)14-34-29(37)10-4-18-3-9-25(27(11-18)41-2)42-17-30(38)35-24-15-36(16-28(24)43-21)31(39)22-12-20(32)6-8-23(22)33/h3,5-9,11-13,24,28H,4,10,14-17H2,1-2H3,(H,34,37)(H,35,38)/t24-,28-/m1/s1
InChIKeyGWZMVDCTBSAPKZ-UFHPHHKVSA-N
XLogP3.53
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.05
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-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 170503546
(3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-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 169414471
(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,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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 170507753
(3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-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 170505628
(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 170503649
(3R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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 170503853
(3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-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 170508069
(3S,8R)-14,24-dimethoxy-6-(5-methoxy-2-methylpyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
CID 169411168
(3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-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 137345045
(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
(3S,7S)-5-(cyclobutanecarbonyl)-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 137343168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)c3cc(Cl)ccc3F)C[C@H]1O2.
What is the InChIKey of (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?
The InChIKey is GWZMVDCTBSAPKZ-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H31ClFN3O7/c1-40-26-13-21-7-5-19(26)14-34-29(37)10-4-18-3-9-25(27(11-18)41-2)42-17-30(38)35-24-15-36(16-28(24)43-21)31(39)22-12-20(32)6-8-23(22)33/h3,5-9,11-13,24,28H,4,10,14-17H2,1-2H3,(H,34,37)(H,35,38)/t24-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.05 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170510552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).