N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine

C25H33ClF2N6O — CID 174149381

IUPACN-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine
SMILESCC[C@H](NC1CC1)[C@H]1C[C@H](C)c2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1
InChIInChI=1S/C25H33ClF2N6O/c1-3-16(29-15-5-6-15)17-9-13(2)20-18-21(19(28)22(26)31-20)32-24(33-23(18)30-17)35-12-25-7-4-8-34(25)11-14(27)10-25/h13-17,29H,3-12H2,1-2H3,(H,30,32,33)/t13-,14+,16-,17+,25-/m0/s1
InChIKeyJKJYCZIJNLEVGJ-YPUNMACXSA-N
MW507.03 g/mol
LogP4.59
Rot. Bonds7

About N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine

N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine (PubChem CID 174149381) has the molecular formula C25H33ClF2N6O and a molecular weight of 507.03 g/mol. Its IUPAC name is N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine
PubChem CID174149381
Molecular FormulaC25H33ClF2N6O
Molecular Weight507.03 g/mol
Exact Mass506.24
IUPAC NameN-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine
SMILESCC[C@H](NC1CC1)[C@H]1C[C@H](C)c2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1
InChIInChI=1S/C25H33ClF2N6O/c1-3-16(29-15-5-6-15)17-9-13(2)20-18-21(19(28)22(26)31-20)32-24(33-23(18)30-17)35-12-25-7-4-8-34(25)11-14(27)10-25/h13-17,29H,3-12H2,1-2H3,(H,30,32,33)/t13-,14+,16-,17+,25-/m0/s1
InChIKeyJKJYCZIJNLEVGJ-YPUNMACXSA-N
XLogP4.59
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine?
The IUPAC name of N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine (CID 174149381) is N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine is CC[C@H](NC1CC1)[C@H]1C[C@H](C)c2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N1.
What is the InChIKey of N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine?
The InChIKey is JKJYCZIJNLEVGJ-YPUNMACXSA-N. The full InChI is InChI=1S/C25H33ClF2N6O/c1-3-16(29-15-5-6-15)17-9-13(2)20-18-21(19(28)22(26)31-20)32-24(33-23(18)30-17)35-12-25-7-4-8-34(25)11-14(27)10-25/h13-17,29H,3-12H2,1-2H3,(H,30,32,33)/t13-,14+,16-,17+,25-/m0/s1.
What are the key properties of N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine?
N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine has a molecular weight of 507.03 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(10S,12R)-7-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]propyl]cyclopropanamine is sourced from PubChem (CID 174149381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).