12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C23H32ClFN6O — CID 169255964

IUPAC12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene
SMILESCCC1CCc2nc(Cl)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)NCCNC1
InChIInChI=1S/C23H32ClFN6O/c1-2-15-5-6-16-17-19(18(25)20(24)28-16)29-22(30-21(17)27-10-9-26-13-15)32-14-23-7-3-11-31(23)12-4-8-23/h15,26H,2-14H2,1H3,(H,27,29,30)
InChIKeyNFCASDULAAFTCI-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.80
Rot. Bonds4

About 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene

12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene (PubChem CID 169255964) has the molecular formula C23H32ClFN6O and a molecular weight of 463.00 g/mol. Its IUPAC name is 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

Molecular Properties

Compound Name12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene
PubChem CID169255964
Molecular FormulaC23H32ClFN6O
Molecular Weight463.00 g/mol
Exact Mass462.23
IUPAC Name12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene
SMILESCCC1CCc2nc(Cl)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)NCCNC1
InChIInChI=1S/C23H32ClFN6O/c1-2-15-5-6-16-17-19(18(25)20(24)28-16)29-22(30-21(17)27-10-9-26-13-15)32-14-23-7-3-11-31(23)12-4-8-23/h15,26H,2-14H2,1H3,(H,27,29,30)
InChIKeyNFCASDULAAFTCI-UHFFFAOYSA-N
XLogP3.80
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene with MolForge

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Related Compounds

7-Chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125377
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125489
3,8-Diazabicyclo[3.2.1]octane, 3-[7-chloro-8-fluoro-2-[[(2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-
CID 156125568
7-chloro-N,N-diethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 156645658
7-Chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645713
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 156645755
7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521713
7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521904
7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 164534486
1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 164534523
9-[7-Chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2lambda6-thia-1,3,9-triazaspiro[4.5]decane 2,2-dioxide
CID 164535103
7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
CID 164535147

Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The IUPAC name of 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255964) is 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene.
What is the SMILES notation for 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The canonical SMILES for 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene is CCC1CCc2nc(Cl)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)NCCNC1.
What is the InChIKey of 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The InChIKey is NFCASDULAAFTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN6O/c1-2-15-5-6-16-17-19(18(25)20(24)28-16)29-22(30-21(17)27-10-9-26-13-15)32-14-23-7-3-11-31(23)12-4-8-23/h15,26H,2-14H2,1H3,(H,27,29,30).
What are the key properties of 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene has a molecular weight of 463.00 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaene is sourced from PubChem (CID 169255964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).