(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H34FN7O3 — CID 155460225

IUPAC(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4cc(-c5c(N)cccc5F)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C32H34FN7O3/c1-6-25(41)38-10-11-39-20(14-38)15-43-24-13-19(26-21(33)8-7-9-22(26)34)12-23-27(24)31(39)37-32(42)40(23)30-28(17(2)3)35-16-36-29(30)18(4)5/h6-9,12-13,16-18,20H,1,10-11,14-15,34H2,2-5H3/t20-/m0/s1
InChIKeyFNQHVTFYEIVDAB-FQEVSTJZSA-N
MW583.67 g/mol
LogP4.41
Rot. Bonds5

About (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155460225) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID155460225
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC Name(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4cc(-c5c(N)cccc5F)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C32H34FN7O3/c1-6-25(41)38-10-11-39-20(14-38)15-43-24-13-19(26-21(33)8-7-9-22(26)34)12-23-27(24)31(39)37-32(42)40(23)30-28(17(2)3)35-16-36-29(30)18(4)5/h6-9,12-13,16-18,20H,1,10-11,14-15,34H2,2-5H3/t20-/m0/s1
InChIKeyFNQHVTFYEIVDAB-FQEVSTJZSA-N
XLogP4.41
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 155460225) is (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4cc(-c5c(N)cccc5F)cc(c34)OC[C@@H]2C1.
What is the InChIKey of (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is FNQHVTFYEIVDAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-6-25(41)38-10-11-39-20(14-38)15-43-24-13-19(26-21(33)8-7-9-22(26)34)12-23-27(24)31(39)37-32(42)40(23)30-28(17(2)3)35-16-36-29(30)18(4)5/h6-9,12-13,16-18,20H,1,10-11,14-15,34H2,2-5H3/t20-/m0/s1.
What are the key properties of (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 583.67 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155460225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).