N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5 — CID 118746795

IUPACN-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc(CNC2CCOCC2)c2n1CCCN(CC1CC1)C2
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-6-20(11-14-2-3-14)12-17-16(19-13-21(17)7-1)10-18-15-4-8-22-9-5-15;2*3-2(4,5)1(6)7/h13-15,18H,1-12H2;2*(H,6,7)
InChIKeyCTXJETBHKLRXNB-UHFFFAOYSA-N
MW532.48 g/mol
LogP3.03
Rot. Bonds5

About N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)

N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746795) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746795
Molecular FormulaC21H30F6N4O5
Molecular Weight532.48 g/mol
Exact Mass532.21
IUPAC NameN-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc(CNC2CCOCC2)c2n1CCCN(CC1CC1)C2
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-6-20(11-14-2-3-14)12-17-16(19-13-21(17)7-1)10-18-15-4-8-22-9-5-15;2*3-2(4,5)1(6)7/h13-15,18H,1-12H2;2*(H,6,7)
InChIKeyCTXJETBHKLRXNB-UHFFFAOYSA-N
XLogP3.03
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746795) is N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc(CNC2CCOCC2)c2n1CCCN(CC1CC1)C2.
What is the InChIKey of N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CTXJETBHKLRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-6-20(11-14-2-3-14)12-17-16(19-13-21(17)7-1)10-18-15-4-8-22-9-5-15;2*3-2(4,5)1(6)7/h13-15,18H,1-12H2;2*(H,6,7).
What are the key properties of N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).