(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

C18H15F2N5O2 — CID 135909178

IUPAC(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESNC1=N[C@H](c2c(F)cccc2F)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H15F2N5O2/c19-9-3-1-4-10(20)15(9)16-23-17(21)24-18-22-11-7-13-14(8-12(11)25(16)18)27-6-2-5-26-13/h1,3-4,7-8,16H,2,5-6H2,(H3,21,22,23,24)/t16-/m0/s1
InChIKeyOMZIZHHXRTVTNK-INIZCTEOSA-N
MW371.35 g/mol
LogP2.76
Rot. Bonds1

About (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (PubChem CID 135909178) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.

Molecular Properties

Compound Name(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
PubChem CID135909178
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESNC1=N[C@H](c2c(F)cccc2F)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H15F2N5O2/c19-9-3-1-4-10(20)15(9)16-23-17(21)24-18-22-11-7-13-14(8-12(11)25(16)18)27-6-2-5-26-13/h1,3-4,7-8,16H,2,5-6H2,(H3,21,22,23,24)/t16-/m0/s1
InChIKeyOMZIZHHXRTVTNK-INIZCTEOSA-N
XLogP2.76
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The IUPAC name of (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (CID 135909178) is (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.
What is the SMILES notation for (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The canonical SMILES for (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is NC1=N[C@H](c2c(F)cccc2F)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The InChIKey is OMZIZHHXRTVTNK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c19-9-3-1-4-10(20)15(9)16-23-17(21)24-18-22-11-7-13-14(8-12(11)25(16)18)27-6-2-5-26-13/h1,3-4,7-8,16H,2,5-6H2,(H3,21,22,23,24)/t16-/m0/s1.
What are the key properties of (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine has a molecular weight of 371.35 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is sourced from PubChem (CID 135909178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).