methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C30H29FN4O6 — CID 70935287

IUPACmethyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)CC(C)C(=O)N[C@H]3C(C)C)=N1
InChIInChI=1S/C30H29FN4O6/c1-13(2)22-27-35-23(26-32-20(12-39-26)28(37)38-4)24(41-27)30-17-11-16(31)6-7-19(17)33-29(30)40-21-8-5-15(10-18(21)30)9-14(3)25(36)34-22/h5-8,10-11,13-14,20,22,29,33H,9,12H2,1-4H3,(H,34,36)/t14?,20?,22-,29+,30-/m0/s1
InChIKeyFLXSODTWMCRDRN-XNXVMEAASA-N
MW560.58 g/mol
LogP3.62
Rot. Bonds3

About methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 70935287) has the molecular formula C30H29FN4O6 and a molecular weight of 560.58 g/mol. Its IUPAC name is methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID70935287
Molecular FormulaC30H29FN4O6
Molecular Weight560.58 g/mol
Exact Mass560.21
IUPAC Namemethyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)CC(C)C(=O)N[C@H]3C(C)C)=N1
InChIInChI=1S/C30H29FN4O6/c1-13(2)22-27-35-23(26-32-20(12-39-26)28(37)38-4)24(41-27)30-17-11-16(31)6-7-19(17)33-29(30)40-21-8-5-15(10-18(21)30)9-14(3)25(36)34-22/h5-8,10-11,13-14,20,22,29,33H,9,12H2,1-4H3,(H,34,36)/t14?,20?,22-,29+,30-/m0/s1
InChIKeyFLXSODTWMCRDRN-XNXVMEAASA-N
XLogP3.62
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 70935287) is methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)CC(C)C(=O)N[C@H]3C(C)C)=N1.
What is the InChIKey of methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is FLXSODTWMCRDRN-XNXVMEAASA-N. The full InChI is InChI=1S/C30H29FN4O6/c1-13(2)22-27-35-23(26-32-20(12-39-26)28(37)38-4)24(41-27)30-17-11-16(31)6-7-19(17)33-29(30)40-21-8-5-15(10-18(21)30)9-14(3)25(36)34-22/h5-8,10-11,13-14,20,22,29,33H,9,12H2,1-4H3,(H,34,36)/t14?,20?,22-,29+,30-/m0/s1.
What are the key properties of methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 560.58 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9R,19S)-4-fluoro-16-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70935287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).