4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine

C38H46F2N4OS — CID 174269121

IUPAC4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine
SMILESC/N=C1\N=C(/N)C(C)(c2cccc(CC(C)C)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
InChIInChI=1S/C38H46F2N4OS/c1-24(2)19-25-9-7-10-26(20-25)38(5)16-8-15-37(3,4)23-46-18-14-29-28-13-17-43-33(28)22-32(40)34(29)45-27-11-12-31(39)30(21-27)35(42-6)44-36(38)41/h7,9-13,17,20-22,24,43H,8,14-16,18-19,23H2,1-6H3,(H2,41,42,44)
InChIKeyXOJRPIHQDZZHNS-UHFFFAOYSA-N
MW644.88 g/mol
LogP9.61
Rot. Bonds3

About 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine

4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine (PubChem CID 174269121) has the molecular formula C38H46F2N4OS and a molecular weight of 644.88 g/mol. Its IUPAC name is 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine.

Molecular Properties

Compound Name4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine
PubChem CID174269121
Molecular FormulaC38H46F2N4OS
Molecular Weight644.88 g/mol
Exact Mass644.34
IUPAC Name4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine
SMILESC/N=C1\N=C(/N)C(C)(c2cccc(CC(C)C)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
InChIInChI=1S/C38H46F2N4OS/c1-24(2)19-25-9-7-10-26(20-25)38(5)16-8-15-37(3,4)23-46-18-14-29-28-13-17-43-33(28)22-32(40)34(29)45-27-11-12-31(39)30(21-27)35(42-6)44-36(38)41/h7,9-13,17,20-22,24,43H,8,14-16,18-19,23H2,1-6H3,(H2,41,42,44)
InChIKeyXOJRPIHQDZZHNS-UHFFFAOYSA-N
XLogP9.61
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine with MolForge

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Related Compounds

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
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
5-(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)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 174268890
5-(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)-2-formyl-1,3-dihydroindene-2-carboxylic acid
CID 174268886
2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid
CID 171076512
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
3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-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]propanoic acid
CID 174267815
2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid
CID 174270735
1-[[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-14,14-dioxo-2-oxa-14λ6-thia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 177318803
3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane
CID 171077195
3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid
CID 174265674
propan-2-yl (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoate
CID 171076101

Frequently Asked Questions

What is the IUPAC name of 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine?
The IUPAC name of 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine (CID 174269121) is 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine.
What is the SMILES notation for 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine?
The canonical SMILES for 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine is C/N=C1\N=C(/N)C(C)(c2cccc(CC(C)C)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2.
What is the InChIKey of 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine?
The InChIKey is XOJRPIHQDZZHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N4OS/c1-24(2)19-25-9-7-10-26(20-25)38(5)16-8-15-37(3,4)23-46-18-14-29-28-13-17-43-33(28)22-32(40)34(29)45-27-11-12-31(39)30(21-27)35(42-6)44-36(38)41/h7,9-13,17,20-22,24,43H,8,14-16,18-19,23H2,1-6H3,(H2,41,42,44).
What are the key properties of 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine?
4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine has a molecular weight of 644.88 g/mol, XLogP of 9.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-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-21-amine is sourced from PubChem (CID 174269121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).