5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C28H34FN3O4 — CID 123424582

IUPAC5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6oc(N)nc6c5)C2(C)CCC4(F)C=C3C(O)C1O
InChIInChI=1S/C28H34FN3O4/c1-25-8-10-27(29)13-17-22(33)23(34)19(32(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-20-18(12-15)31-24(30)35-20/h4-6,12-13,19,21-23,33-34H,7-11,14H2,1-3H3,(H2,30,31)
InChIKeyIMYQULILJFVEEV-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.61
Rot. Bonds2

About 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 123424582) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

Compound Name5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
PubChem CID123424582
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6oc(N)nc6c5)C2(C)CCC4(F)C=C3C(O)C1O
InChIInChI=1S/C28H34FN3O4/c1-25-8-10-27(29)13-17-22(33)23(34)19(32(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-20-18(12-15)31-24(30)35-20/h4-6,12-13,19,21-23,33-34H,7-11,14H2,1-3H3,(H2,30,31)
InChIKeyIMYQULILJFVEEV-UHFFFAOYSA-N
XLogP3.61
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The IUPAC name of 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 123424582) is 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.
What is the SMILES notation for 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The canonical SMILES for 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6oc(N)nc6c5)C2(C)CCC4(F)C=C3C(O)C1O.
What is the InChIKey of 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The InChIKey is IMYQULILJFVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-25-8-10-27(29)13-17-22(33)23(34)19(32(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-20-18(12-15)31-24(30)35-20/h4-6,12-13,19,21-23,33-34H,7-11,14H2,1-3H3,(H2,30,31).
What are the key properties of 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 495.60 g/mol, XLogP of 3.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzoxazol-5-yl)-14-(dimethylamino)-9-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 123424582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).