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

C22H16F2N6O5 — CID 176711671

IUPAC18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESO=C1c2cccc(OC(F)F)c2C2CC(c3nn4cnc(-c5cncnc5)cc4c32)N1C(O)(O)O
InChIInChI=1S/C22H16F2N6O5/c23-21(24)35-16-3-1-2-11-17(16)12-4-15(30(20(11)31)22(32,33)34)19-18(12)14-5-13(27-9-29(14)28-19)10-6-25-8-26-7-10/h1-3,5-9,12,15,21,32-34H,4H2
InChIKeyAGOYTDHCHHOHFK-UHFFFAOYSA-N
MW482.40 g/mol
LogP1.41
Rot. Bonds4

About 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711671) has the molecular formula C22H16F2N6O5 and a molecular weight of 482.40 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176711671
Molecular FormulaC22H16F2N6O5
Molecular Weight482.40 g/mol
Exact Mass482.12
IUPAC Name18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESO=C1c2cccc(OC(F)F)c2C2CC(c3nn4cnc(-c5cncnc5)cc4c32)N1C(O)(O)O
InChIInChI=1S/C22H16F2N6O5/c23-21(24)35-16-3-1-2-11-17(16)12-4-15(30(20(11)31)22(32,33)34)19-18(12)14-5-13(27-9-29(14)28-19)10-6-25-8-26-7-10/h1-3,5-9,12,15,21,32-34H,4H2
InChIKeyAGOYTDHCHHOHFK-UHFFFAOYSA-N
XLogP1.41
TPSA146.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711671) is 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is O=C1c2cccc(OC(F)F)c2C2CC(c3nn4cnc(-c5cncnc5)cc4c32)N1C(O)(O)O.
What is the InChIKey of 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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 AGOYTDHCHHOHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O5/c23-21(24)35-16-3-1-2-11-17(16)12-4-15(30(20(11)31)22(32,33)34)19-18(12)14-5-13(27-9-29(14)28-19)10-6-25-8-26-7-10/h1-3,5-9,12,15,21,32-34H,4H2.
What are the key properties of 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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 482.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(difluoromethoxy)-5-pyrimidin-5-yl-12-(trihydroxymethyl)-6,8,9,12-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 176711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).