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FTUXUAFVLJWMIB-UHFFFAOYSA-N

C30H30F6N4O2 — CID 158140012

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;cyclopropanamine
SMILESNC1CC1.O=C1c2c(-c3ccccc3)cc(CNC3CC3)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6N3O2.C3H7N/c28-26(29,30)18-10-16(11-19(12-18)27(31,32)33)15-36-8-9-38-24-23(25(36)37)22(17-4-2-1-3-5-17)13-21(35-24)14-34-20-6-7-20;4-3-1-2-3/h1-5,10-13,20,34H,6-9,14-15H2;3H,1-2,4H2
InChIKeyFTUXUAFVLJWMIB-UHFFFAOYSA-N
MW592.58 g/mol
LogP6.18
Rot. Bonds6

About FTUXUAFVLJWMIB-UHFFFAOYSA-N

FTUXUAFVLJWMIB-UHFFFAOYSA-N (PubChem CID 158140012) has the molecular formula C30H30F6N4O2 and a molecular weight of 592.58 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;cyclopropanamine.

Molecular Properties

Compound NameFTUXUAFVLJWMIB-UHFFFAOYSA-N
PubChem CID158140012
Molecular FormulaC30H30F6N4O2
Molecular Weight592.58 g/mol
Exact Mass592.23
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;cyclopropanamine
SMILESNC1CC1.O=C1c2c(-c3ccccc3)cc(CNC3CC3)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6N3O2.C3H7N/c28-26(29,30)18-10-16(11-19(12-18)27(31,32)33)15-36-8-9-38-24-23(25(36)37)22(17-4-2-1-3-5-17)13-21(35-24)14-34-20-6-7-20;4-3-1-2-3/h1-5,10-13,20,34H,6-9,14-15H2;3H,1-2,4H2
InChIKeyFTUXUAFVLJWMIB-UHFFFAOYSA-N
XLogP6.18
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of FTUXUAFVLJWMIB-UHFFFAOYSA-N?
The IUPAC name of FTUXUAFVLJWMIB-UHFFFAOYSA-N (CID 158140012) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;cyclopropanamine.
What is the SMILES notation for FTUXUAFVLJWMIB-UHFFFAOYSA-N?
The canonical SMILES for FTUXUAFVLJWMIB-UHFFFAOYSA-N is NC1CC1.O=C1c2c(-c3ccccc3)cc(CNC3CC3)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of FTUXUAFVLJWMIB-UHFFFAOYSA-N?
The InChIKey is FTUXUAFVLJWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O2.C3H7N/c28-26(29,30)18-10-16(11-19(12-18)27(31,32)33)15-36-8-9-38-24-23(25(36)37)22(17-4-2-1-3-5-17)13-21(35-24)14-34-20-6-7-20;4-3-1-2-3/h1-5,10-13,20,34H,6-9,14-15H2;3H,1-2,4H2.
What are the key properties of FTUXUAFVLJWMIB-UHFFFAOYSA-N?
FTUXUAFVLJWMIB-UHFFFAOYSA-N has a molecular weight of 592.58 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for FTUXUAFVLJWMIB-UHFFFAOYSA-N is sourced from PubChem (CID 158140012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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