(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C30H31F2N3O5 — CID 164700467

IUPAC(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(Cc3ccc(OC(F)F)cc3)C[C@@H]1NC2=O
InChIInChI=1S/C30H31F2N3O5/c1-19-2-7-22-14-27(19)38-18-28(36)33-15-20-3-8-23(9-4-20)39-26-12-13-35(17-25(26)34-29(22)37)16-21-5-10-24(11-6-21)40-30(31)32/h2-11,14,25-26,30H,12-13,15-18H2,1H3,(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyXMYJKSFBIUHZJA-UIOOFZCWSA-N
MW551.59 g/mol
LogP4.06
Rot. Bonds4

About (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164700467) has the molecular formula C30H31F2N3O5 and a molecular weight of 551.59 g/mol. Its IUPAC name is (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

Compound Name(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
PubChem CID164700467
Molecular FormulaC30H31F2N3O5
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(Cc3ccc(OC(F)F)cc3)C[C@@H]1NC2=O
InChIInChI=1S/C30H31F2N3O5/c1-19-2-7-22-14-27(19)38-18-28(36)33-15-20-3-8-23(9-4-20)39-26-12-13-35(17-25(26)34-29(22)37)16-21-5-10-24(11-6-21)40-30(31)32/h2-11,14,25-26,30H,12-13,15-18H2,1H3,(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyXMYJKSFBIUHZJA-UIOOFZCWSA-N
XLogP4.06
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The IUPAC name of (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164700467) is (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.
What is the SMILES notation for (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The canonical SMILES for (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(Cc3ccc(OC(F)F)cc3)C[C@@H]1NC2=O.
What is the InChIKey of (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The InChIKey is XMYJKSFBIUHZJA-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H31F2N3O5/c1-19-2-7-22-14-27(19)38-18-28(36)33-15-20-3-8-23(9-4-20)39-26-12-13-35(17-25(26)34-29(22)37)16-21-5-10-24(11-6-21)40-30(31)32/h2-11,14,25-26,30H,12-13,15-18H2,1H3,(H,33,36)(H,34,37)/t25-,26-/m0/s1.
What are the key properties of (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 551.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164700467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).