16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide

C32H22F3N5O3S — CID 134405334

IUPAC16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(F)c2nc(C)n(c2c1)-c1ccc(F)c(c1)C(=O)NSN3C
InChIInChI=1S/C32H22F3N5O3S/c1-15-37-29-24(35)10-17-11-26(29)40(15)19-8-9-23(34)21(12-19)31(41)38-44-39(3)25-14-27-22(13-20(17)25)28(32(42)36-2)30(43-27)16-4-6-18(33)7-5-16/h4-14H,1-3H3,(H,36,42)(H,38,41)
InChIKeyCAMZDXFTHCJWET-UHFFFAOYSA-N
MW613.62 g/mol
LogP6.93
Rot. Bonds2

About 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide

16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide (PubChem CID 134405334) has the molecular formula C32H22F3N5O3S and a molecular weight of 613.62 g/mol. Its IUPAC name is 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide.

Molecular Properties

Compound Name16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide
PubChem CID134405334
Molecular FormulaC32H22F3N5O3S
Molecular Weight613.62 g/mol
Exact Mass613.14
IUPAC Name16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(F)c2nc(C)n(c2c1)-c1ccc(F)c(c1)C(=O)NSN3C
InChIInChI=1S/C32H22F3N5O3S/c1-15-37-29-24(35)10-17-11-26(29)40(15)19-8-9-23(34)21(12-19)31(41)38-44-39(3)25-14-27-22(13-20(17)25)28(32(42)36-2)30(43-27)16-4-6-18(33)7-5-16/h4-14H,1-3H3,(H,36,42)(H,38,41)
InChIKeyCAMZDXFTHCJWET-UHFFFAOYSA-N
XLogP6.93
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide?
The IUPAC name of 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide (CID 134405334) is 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide.
What is the SMILES notation for 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide?
The canonical SMILES for 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(F)c2nc(C)n(c2c1)-c1ccc(F)c(c1)C(=O)NSN3C.
What is the InChIKey of 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide?
The InChIKey is CAMZDXFTHCJWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N5O3S/c1-15-37-29-24(35)10-17-11-26(29)40(15)19-8-9-23(34)21(12-19)31(41)38-44-39(3)25-14-27-22(13-20(17)25)28(32(42)36-2)30(43-27)16-4-6-18(33)7-5-16/h4-14H,1-3H3,(H,36,42)(H,38,41).
What are the key properties of 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide?
16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide has a molecular weight of 613.62 g/mol, XLogP of 6.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,24-difluoro-6-(4-fluorophenyl)-N,11,21-trimethyl-14-oxo-7-oxa-12-thia-11,13,20,22-tetrazahexacyclo[18.5.2.115,19.02,10.04,8.023,27]octacosa-1(26),2,4(8),5,9,15,17,19(28),21,23(27),24-undecaene-5-carboxamide is sourced from PubChem (CID 134405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).