3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal

About 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal

3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal (PubChem CID 174271764) has the molecular formula C38H43F3N4O2S and a molecular weight of 676.85 g/mol. Its IUPAC name is 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal.

Molecular Properties

Compound Name	3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal
PubChem CID	174271764
Molecular Formula	C38H43F3N4O2S
Molecular Weight	676.85 g/mol
Exact Mass	676.31
IUPAC Name	3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal
SMILES	C/N=C1\N=C(/N)[C@@](C)(c2cccc(CCC=O)c2)CCCC(C)(C)CSCCc2c(c(F)c(F)c3[nH]cc(C)c23)Oc2ccc(F)c1c2
InChI	InChI=1S/C38H43F3N4O2S/c1-23-21-44-33-30(23)27-14-18-48-22-37(2,3)15-8-16-38(4,25-11-6-9-24(19-25)10-7-17-46)36(42)45-35(43-5)28-20-26(12-13-29(28)39)47-34(27)32(41)31(33)40/h6,9,11-13,17,19-21,44H,7-8,10,14-16,18,22H2,1-5H3,(H2,42,43,45)/t38-/m1/s1
InChIKey	FXWFIXMCRTYXCY-KXQOOQHDSA-N
XLogP	8.99
TPSA	92.83 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal?

The IUPAC name of 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal (CID 174271764) is 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal.

What is the SMILES notation for 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal?

The canonical SMILES for 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal is C/N=C1\N=C(/N)[C@@](C)(c2cccc(CCC=O)c2)CCCC(C)(C)CSCCc2c(c(F)c(F)c3[nH]cc(C)c23)Oc2ccc(F)c1c2.

What is the InChIKey of 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal?

The InChIKey is FXWFIXMCRTYXCY-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H43F3N4O2S/c1-23-21-44-33-30(23)27-14-18-48-22-37(2,3)15-8-16-38(4,25-11-6-9-24(19-25)10-7-17-46)36(42)45-35(43-5)28-20-26(12-13-29(28)39)47-34(27)32(41)31(33)40/h6,9,11-13,17,19-21,44H,7-8,10,14-16,18,22H2,1-5H3,(H2,42,43,45)/t38-/m1/s1.

What are the key properties of 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal?

3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal has a molecular weight of 676.85 g/mol, XLogP of 8.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal is sourced from PubChem (CID 174271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).