3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol

About 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol

3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol (PubChem CID 177318786) has the molecular formula C38H46F2N4O3S and a molecular weight of 676.87 g/mol. Its IUPAC name is 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol.

Molecular Properties

Compound Name	3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol
PubChem CID	177318786
Molecular Formula	C38H46F2N4O3S
Molecular Weight	676.87 g/mol
Exact Mass	676.33
IUPAC Name	3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol
SMILES	C/N=C1/N=C(/N)c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCSCC(C)(C)CCCC1(C)c1cccc(CCC=O)c1.CO
InChI	InChI=1S/C37H42F2N4O2S.CH4O/c1-36(2)15-7-16-37(3,25-10-5-8-24(20-25)9-6-18-44)35(41-4)43-34(40)29-21-26(11-12-30(29)38)45-33-28(14-19-46-23-36)27-13-17-42-32(27)22-31(33)39;1-2/h5,8,10-13,17-18,20-22,42H,6-7,9,14-16,19,23H2,1-4H3,(H2,40,41,43);2H,1H3
InChIKey	LXNDJZVENIWYLM-UHFFFAOYSA-N
XLogP	8.16
TPSA	113.06 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol?

The IUPAC name of 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol (CID 177318786) is 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol.

What is the SMILES notation for 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol?

The canonical SMILES for 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol is C/N=C1/N=C(/N)c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCSCC(C)(C)CCCC1(C)c1cccc(CCC=O)c1.CO.

What is the InChIKey of 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol?

The InChIKey is LXNDJZVENIWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N4O2S.CH4O/c1-36(2)15-7-16-37(3,25-10-5-8-24(20-25)9-6-18-44)35(41-4)43-34(40)29-21-26(11-12-30(29)38)45-33-28(14-19-46-23-36)27-13-17-42-32(27)22-31(33)39;1-2/h5,8,10-13,17-18,20-22,42H,6-7,9,14-16,19,23H2,1-4H3,(H2,40,41,43);2H,1H3.

What are the key properties of 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol?

3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol has a molecular weight of 676.87 g/mol, XLogP of 8.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol is sourced from PubChem (CID 177318786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).