2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C37H47ClFN3O3 — CID 3413428

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21
InChIInChI=1S/C37H47ClFN3O3/c1-33-11-8-24(43)21-35(33)14-15-37(26(22-35)29(44)20-25-27(38)6-3-7-28(25)39)30(33)9-12-34(2)31(37)10-13-36(34,45)23-42-19-5-18-41-17-4-16-40-32(41)42/h3,6-7,14-15,22,24,30-31,43,45H,4-5,8-13,16-21,23H2,1-2H3
InChIKeySGRIOOAYCYPDAE-UHFFFAOYSA-N
MW636.25 g/mol
LogP5.95
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 3413428) has the molecular formula C37H47ClFN3O3 and a molecular weight of 636.25 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID3413428
Molecular FormulaC37H47ClFN3O3
Molecular Weight636.25 g/mol
Exact Mass635.33
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21
InChIInChI=1S/C37H47ClFN3O3/c1-33-11-8-24(43)21-35(33)14-15-37(26(22-35)29(44)20-25-27(38)6-3-7-28(25)39)30(33)9-12-34(2)31(37)10-13-36(34,45)23-42-19-5-18-41-17-4-16-40-32(41)42/h3,6-7,14-15,22,24,30-31,43,45H,4-5,8-13,16-21,23H2,1-2H3
InChIKeySGRIOOAYCYPDAE-UHFFFAOYSA-N
XLogP5.95
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.25
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 3413428) is 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The InChIKey is SGRIOOAYCYPDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClFN3O3/c1-33-11-8-24(43)21-35(33)14-15-37(26(22-35)29(44)20-25-27(38)6-3-7-28(25)39)30(33)9-12-34(2)31(37)10-13-36(34,45)23-42-19-5-18-41-17-4-16-40-32(41)42/h3,6-7,14-15,22,24,30-31,43,45H,4-5,8-13,16-21,23H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 636.25 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 3413428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).