3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine

C30H38F4N8O2 — CID 176939330

IUPAC3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine
SMILESCCCNCC1CCCc2nc(C3=NOC(N)=CC(C)=C3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C30H38F4N8O2/c1-3-11-36-15-18-7-4-8-19-21-24(23(31)26(38-19)25-22(30(32,33)34)17(2)14-20(35)44-41-25)39-28(40-27(21)37-18)43-16-29-9-5-12-42(29)13-6-10-29/h14,18,36H,3-13,15-16,35H2,1-2H3,(H,37,39,40)
InChIKeyYMWLTGJKLGIXPR-UHFFFAOYSA-N
MW618.68 g/mol
LogP4.70
Rot. Bonds8

About 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine

3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine (PubChem CID 176939330) has the molecular formula C30H38F4N8O2 and a molecular weight of 618.68 g/mol. Its IUPAC name is 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine.

Molecular Properties

Compound Name3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine
PubChem CID176939330
Molecular FormulaC30H38F4N8O2
Molecular Weight618.68 g/mol
Exact Mass618.31
IUPAC Name3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine
SMILESCCCNCC1CCCc2nc(C3=NOC(N)=CC(C)=C3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C30H38F4N8O2/c1-3-11-36-15-18-7-4-8-19-21-24(23(31)26(38-19)25-22(30(32,33)34)17(2)14-20(35)44-41-25)39-28(40-27(21)37-18)43-16-29-9-5-12-42(29)13-6-10-29/h14,18,36H,3-13,15-16,35H2,1-2H3,(H,37,39,40)
InChIKeyYMWLTGJKLGIXPR-UHFFFAOYSA-N
XLogP4.70
TPSA122.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine with MolForge

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

Launch Full Analysis

Related Compounds

US20240217982, Example 12-2
CID 170561502
US20240217982, Example 12-4
CID 170561509
US20240217982, Example 12-1
CID 170561517
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 163628083
2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-3,4,5,6-tetrafluoroaniline
CID 166069123
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline
CID 166069191
(1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine
CID 166075992
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167294112
7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-amine
CID 167294703
N-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N'-(1-methoxy-2,4-dimethylpentan-2-yl)ethane-1,2-diamine;ethane
CID 169183996
Ethane;6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(methoxymethyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 169184109
ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane
CID 169254816

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine?
The IUPAC name of 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine (CID 176939330) is 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine.
What is the SMILES notation for 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine?
The canonical SMILES for 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine is CCCNCC1CCCc2nc(C3=NOC(N)=CC(C)=C3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1.
What is the InChIKey of 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine?
The InChIKey is YMWLTGJKLGIXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F4N8O2/c1-3-11-36-15-18-7-4-8-19-21-24(23(31)26(38-19)25-22(30(32,33)34)17(2)14-20(35)44-41-25)39-28(40-27(21)37-18)43-16-29-9-5-12-42(29)13-6-10-29/h14,18,36H,3-13,15-16,35H2,1-2H3,(H,37,39,40).
What are the key properties of 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine?
3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine has a molecular weight of 618.68 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-methyl-4-(trifluoromethyl)oxazepin-7-amine is sourced from PubChem (CID 176939330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).