methyl (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-octaene-22-carboxylate

C27H26FN3O5 — CID 70935285

IUPACmethyl (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-octaene-22-carboxylate
SMILESCOC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C27H26FN3O5/c1-12(2)20-24-31-21(25(33)34-4)22(36-24)27-16-11-15(28)6-7-18(16)29-26(27)35-19-8-5-14(10-17(19)27)9-13(3)23(32)30-20/h5-8,10-13,20,26,29H,9H2,1-4H3,(H,30,32)/t13?,20-,26+,27-/m0/s1
InChIKeyZLDSRVKUMMKEJM-OLVWZNGFSA-N
MW491.52 g/mol
LogP4.08
Rot. Bonds2

About methyl (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-octaene-22-carboxylate

methyl (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-octaene-22-carboxylate (PubChem CID 70935285) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl (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-octaene-22-carboxylate.

Molecular Properties

Compound Namemethyl (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-octaene-22-carboxylate
PubChem CID70935285
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Namemethyl (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-octaene-22-carboxylate
SMILESCOC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C27H26FN3O5/c1-12(2)20-24-31-21(25(33)34-4)22(36-24)27-16-11-15(28)6-7-18(16)29-26(27)35-19-8-5-14(10-17(19)27)9-13(3)23(32)30-20/h5-8,10-13,20,26,29H,9H2,1-4H3,(H,30,32)/t13?,20-,26+,27-/m0/s1
InChIKeyZLDSRVKUMMKEJM-OLVWZNGFSA-N
XLogP4.08
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (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-octaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-octaene-22-carboxylate?
The IUPAC name of methyl (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-octaene-22-carboxylate (CID 70935285) is methyl (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-octaene-22-carboxylate.
What is the SMILES notation for methyl (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-octaene-22-carboxylate?
The canonical SMILES for methyl (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-octaene-22-carboxylate is COC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)N[C@H]2C(C)C.
What is the InChIKey of methyl (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-octaene-22-carboxylate?
The InChIKey is ZLDSRVKUMMKEJM-OLVWZNGFSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-12(2)20-24-31-21(25(33)34-4)22(36-24)27-16-11-15(28)6-7-18(16)29-26(27)35-19-8-5-14(10-17(19)27)9-13(3)23(32)30-20/h5-8,10-13,20,26,29H,9H2,1-4H3,(H,30,32)/t13?,20-,26+,27-/m0/s1.
What are the key properties of methyl (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-octaene-22-carboxylate?
methyl (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-octaene-22-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-octaene-22-carboxylate is sourced from PubChem (CID 70935285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).