(2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C30H32ClFN4O5 — CID 162629230

IUPAC(2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4c(F)cccc4Cl)CCOc4cccc(c4)[C@H]3C2)no1
InChIInChI=1S/C30H32ClFN4O5/c1-18(2)26-15-25(34-41-26)29(38)36-16-21-19-6-3-7-20(14-19)40-13-12-35(11-5-10-33-28(37)22(21)17-36)30(39)27-23(31)8-4-9-24(27)32/h3-4,6-9,14-15,18,21-22H,5,10-13,16-17H2,1-2H3,(H,33,37)/t21-,22+/m1/s1
InChIKeyLHDPBZGVJYCLFJ-YADHBBJMSA-N
MW583.06 g/mol
LogP4.49
Rot. Bonds3

About (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 162629230) has the molecular formula C30H32ClFN4O5 and a molecular weight of 583.06 g/mol. Its IUPAC name is (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID162629230
Molecular FormulaC30H32ClFN4O5
Molecular Weight583.06 g/mol
Exact Mass582.20
IUPAC Name(2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4c(F)cccc4Cl)CCOc4cccc(c4)[C@H]3C2)no1
InChIInChI=1S/C30H32ClFN4O5/c1-18(2)26-15-25(34-41-26)29(38)36-16-21-19-6-3-7-20(14-19)40-13-12-35(11-5-10-33-28(37)22(21)17-36)30(39)27-23(31)8-4-9-24(27)32/h3-4,6-9,14-15,18,21-22H,5,10-13,16-17H2,1-2H3,(H,33,37)/t21-,22+/m1/s1
InChIKeyLHDPBZGVJYCLFJ-YADHBBJMSA-N
XLogP4.49
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.06
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 162629230) is (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is CC(C)c1cc(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4c(F)cccc4Cl)CCOc4cccc(c4)[C@H]3C2)no1.
What is the InChIKey of (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is LHDPBZGVJYCLFJ-YADHBBJMSA-N. The full InChI is InChI=1S/C30H32ClFN4O5/c1-18(2)26-15-25(34-41-26)29(38)36-16-21-19-6-3-7-20(14-19)40-13-12-35(11-5-10-33-28(37)22(21)17-36)30(39)27-23(31)8-4-9-24(27)32/h3-4,6-9,14-15,18,21-22H,5,10-13,16-17H2,1-2H3,(H,33,37)/t21-,22+/m1/s1.
What are the key properties of (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 583.06 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-12-(2-chloro-6-fluorobenzoyl)-4-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 162629230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).