(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone

C33H41F2N5O5 — CID 72694400

IUPAC(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(F)(F)CC2
InChIInChI=1S/C33H41F2N5O5/c1-19(2)27-28(41)36-20(3)29(42)40-17-5-6-25(39-40)30(43)45-21(4)24-10-9-23-8-7-22(18-26(23)37-24)11-12-32(31(44)38-27)13-15-33(34,35)16-14-32/h7-12,18-21,25,27,39H,5-6,13-17H2,1-4H3,(H,36,41)(H,38,44)/b12-11+/t20-,21+,25-,27-/m0/s1
InChIKeyWPCSZLWNZPLRDZ-OMCJITFHSA-N
MW625.72 g/mol
LogP4.20
Rot. Bonds1

About (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone (PubChem CID 72694400) has the molecular formula C33H41F2N5O5 and a molecular weight of 625.72 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
PubChem CID72694400
Molecular FormulaC33H41F2N5O5
Molecular Weight625.72 g/mol
Exact Mass625.31
IUPAC Name(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(F)(F)CC2
InChIInChI=1S/C33H41F2N5O5/c1-19(2)27-28(41)36-20(3)29(42)40-17-5-6-25(39-40)30(43)45-21(4)24-10-9-23-8-7-22(18-26(23)37-24)11-12-32(31(44)38-27)13-15-33(34,35)16-14-32/h7-12,18-21,25,27,39H,5-6,13-17H2,1-4H3,(H,36,41)(H,38,44)/b12-11+/t20-,21+,25-,27-/m0/s1
InChIKeyWPCSZLWNZPLRDZ-OMCJITFHSA-N
XLogP4.20
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone (CID 72694400) is (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(F)(F)CC2.
What is the InChIKey of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The InChIKey is WPCSZLWNZPLRDZ-OMCJITFHSA-N. The full InChI is InChI=1S/C33H41F2N5O5/c1-19(2)27-28(41)36-20(3)29(42)40-17-5-6-25(39-40)30(43)45-21(4)24-10-9-23-8-7-22(18-26(23)37-24)11-12-32(31(44)38-27)13-15-33(34,35)16-14-32/h7-12,18-21,25,27,39H,5-6,13-17H2,1-4H3,(H,36,41)(H,38,44)/b12-11+/t20-,21+,25-,27-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone has a molecular weight of 625.72 g/mol, XLogP of 4.20, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone is sourced from PubChem (CID 72694400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).