3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde

About 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde

3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde (PubChem CID 174269446) has the molecular formula C35H38F2N4O2S and a molecular weight of 616.78 g/mol. Its IUPAC name is 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde.

Molecular Properties

Compound Name	3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde
PubChem CID	174269446
Molecular Formula	C35H38F2N4O2S
Molecular Weight	616.78 g/mol
Exact Mass	616.27
IUPAC Name	3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde
SMILES	C/N=C1\N=C(/N)C(C)(c2cccc(C=O)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
InChI	InChI=1S/C35H38F2N4O2S/c1-34(2)13-6-14-35(3,23-8-5-7-22(17-23)20-42)33(38)41-32(39-4)27-18-24(9-10-28(27)36)43-31-26(12-16-44-21-34)25-11-15-40-30(25)19-29(31)37/h5,7-11,15,17-20,40H,6,12-14,16,21H2,1-4H3,(H2,38,39,41)
InChIKey	AMIICAFTRVPGQM-UHFFFAOYSA-N
XLogP	8.23
TPSA	92.83 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	8.23
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-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde?

The IUPAC name of 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde (CID 174269446) is 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde.

What is the SMILES notation for 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde?

The canonical SMILES for 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde is C/N=C1\N=C(/N)C(C)(c2cccc(C=O)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2.

What is the InChIKey of 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde?

The InChIKey is AMIICAFTRVPGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N4O2S/c1-34(2)13-6-14-35(3,23-8-5-7-22(17-23)20-42)33(38)41-32(39-4)27-18-24(9-10-28(27)36)43-31-26(12-16-44-21-34)25-11-15-40-30(25)19-29(31)37/h5,7-11,15,17-20,40H,6,12-14,16,21H2,1-4H3,(H2,38,39,41).

What are the key properties of 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde?

3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde has a molecular weight of 616.78 g/mol, XLogP of 8.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(21-amino-4,25-difluoro-16,16,20-trimethyl-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)benzaldehyde is sourced from PubChem (CID 174269446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).