18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C26H22F2N6O3 — CID 176711610

IUPAC18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(O)CCC5)nc4)nc3c12
InChIInChI=1S/C26H22F2N6O3/c1-33-17-10-15(19-14(23(33)35)4-2-5-18(19)37-25(27)28)20-21(17)32-34-9-6-16(31-22(20)34)13-11-29-24(30-12-13)26(36)7-3-8-26/h2,4-6,9,11-12,15,17,25,36H,3,7-8,10H2,1H3
InChIKeyLGWMXRUOMRBBPG-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.82
Rot. Bonds4

About 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711610) has the molecular formula C26H22F2N6O3 and a molecular weight of 504.50 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176711610
Molecular FormulaC26H22F2N6O3
Molecular Weight504.50 g/mol
Exact Mass504.17
IUPAC Name18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(O)CCC5)nc4)nc3c12
InChIInChI=1S/C26H22F2N6O3/c1-33-17-10-15(19-14(23(33)35)4-2-5-18(19)37-25(27)28)20-21(17)32-34-9-6-16(31-22(20)34)13-11-29-24(30-12-13)26(36)7-3-8-26/h2,4-6,9,11-12,15,17,25,36H,3,7-8,10H2,1H3
InChIKeyLGWMXRUOMRBBPG-UHFFFAOYSA-N
XLogP3.82
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711610) is 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(O)CCC5)nc4)nc3c12.
What is the InChIKey of 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is LGWMXRUOMRBBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O3/c1-33-17-10-15(19-14(23(33)35)4-2-5-18(19)37-25(27)28)20-21(17)32-34-9-6-16(31-22(20)34)13-11-29-24(30-12-13)26(36)7-3-8-26/h2,4-6,9,11-12,15,17,25,36H,3,7-8,10H2,1H3.
What are the key properties of 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 504.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).