1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

C34H31FN6O — CID 69087635

IUPAC1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc(N5CCOCC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2F)CCC1
InChIInChI=1S/C34H31FN6O/c35-27-21-23(10-13-26(27)34(36)14-4-15-34)31-30(22-8-11-24(12-9-22)40-17-19-42-20-18-40)39-33-25-5-1-2-6-28(25)38-32-29(41(31)33)7-3-16-37-32/h1-3,5-13,16,21H,4,14-15,17-20,36H2,(H,37,38)
InChIKeyDTGCBLHPGPIUAS-UHFFFAOYSA-N
MW558.66 g/mol
LogP6.64
Rot. Bonds4

About 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 69087635) has the molecular formula C34H31FN6O and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
PubChem CID69087635
Molecular FormulaC34H31FN6O
Molecular Weight558.66 g/mol
Exact Mass558.25
IUPAC Name1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc(N5CCOCC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2F)CCC1
InChIInChI=1S/C34H31FN6O/c35-27-21-23(10-13-26(27)34(36)14-4-15-34)31-30(22-8-11-24(12-9-22)40-17-19-42-20-18-40)39-33-25-5-1-2-6-28(25)38-32-29(41(31)33)7-3-16-37-32/h1-3,5-13,16,21H,4,14-15,17-20,36H2,(H,37,38)
InChIKeyDTGCBLHPGPIUAS-UHFFFAOYSA-N
XLogP6.64
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (CID 69087635) is 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3c(-c4ccc(N5CCOCC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2F)CCC1.
What is the InChIKey of 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is DTGCBLHPGPIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O/c35-27-21-23(10-13-26(27)34(36)14-4-15-34)31-30(22-8-11-24(12-9-22)40-17-19-42-20-18-40)39-33-25-5-1-2-6-28(25)38-32-29(41(31)33)7-3-16-37-32/h1-3,5-13,16,21H,4,14-15,17-20,36H2,(H,37,38).
What are the key properties of 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 558.66 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-(4-morpholin-4-ylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 69087635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).