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

C29H32FN7O2 — CID 155460227

IUPAC(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(N)cccc4F)cc31)OC[C@@H]1CNCCN21
InChIInChI=1S/C29H32FN7O2/c1-15(2)25-27(26(16(3)4)34-14-33-25)37-21-10-17(23-19(30)6-5-7-20(23)31)11-22-24(21)28(35-29(37)38)36-9-8-32-12-18(36)13-39-22/h5-7,10-11,14-16,18,32H,8-9,12-13,31H2,1-4H3/t18-/m0/s1
InChIKeyMSFLPFALKQQAHE-SFHVURJKSA-N
MW529.62 g/mol
LogP3.98
Rot. Bonds4

About (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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]-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 155460227) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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]-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 CID155460227
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name(7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(N)cccc4F)cc31)OC[C@@H]1CNCCN21
InChIInChI=1S/C29H32FN7O2/c1-15(2)25-27(26(16(3)4)34-14-33-25)37-21-10-17(23-19(30)6-5-7-20(23)31)11-22-24(21)28(35-29(37)38)36-9-8-32-12-18(36)13-39-22/h5-7,10-11,14-16,18,32H,8-9,12-13,31H2,1-4H3/t18-/m0/s1
InChIKeyMSFLPFALKQQAHE-SFHVURJKSA-N
XLogP3.98
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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]-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]-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 155460227) is (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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]-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]-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 CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(N)cccc4F)cc31)OC[C@@H]1CNCCN21.
What is the InChIKey of (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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 MSFLPFALKQQAHE-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-15(2)25-27(26(16(3)4)34-14-33-25)37-21-10-17(23-19(30)6-5-7-20(23)31)11-22-24(21)28(35-29(37)38)36-9-8-32-12-18(36)13-39-22/h5-7,10-11,14-16,18,32H,8-9,12-13,31H2,1-4H3/t18-/m0/s1.
What are the key properties of (7S)-12-(2-amino-6-fluorophenyl)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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]-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 529.62 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 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]-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 155460227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).