2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide

C33H44F2N2O4 — CID 123804654

IUPAC2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide
SMILES[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C33H44F2N2O4/c1-26(2)12-14-32(37-25(40)31(8,34)35)15-13-29(6)22(18(32)17-26)19(38)16-21-28(29,5)11-10-20-27(3,4)23(39)33(36-9)24(41-33)30(20,21)7/h16,18,20,22,24H,10-15,17H2,1-8H3,(H,37,40)/t18-,20-,22-,24+,28+,29+,30-,32-,33-/m0/s1
InChIKeyXVKRVNMIDVDARZ-COCAKVBPSA-N
MW570.72 g/mol
LogP6.29
Rot. Bonds2

About 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide

2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide (PubChem CID 123804654) has the molecular formula C33H44F2N2O4 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide
PubChem CID123804654
Molecular FormulaC33H44F2N2O4
Molecular Weight570.72 g/mol
Exact Mass570.33
IUPAC Name2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide
SMILES[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C33H44F2N2O4/c1-26(2)12-14-32(37-25(40)31(8,34)35)15-13-29(6)22(18(32)17-26)19(38)16-21-28(29,5)11-10-20-27(3,4)23(39)33(36-9)24(41-33)30(20,21)7/h16,18,20,22,24H,10-15,17H2,1-8H3,(H,37,40)/t18-,20-,22-,24+,28+,29+,30-,32-,33-/m0/s1
InChIKeyXVKRVNMIDVDARZ-COCAKVBPSA-N
XLogP6.29
TPSA80.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide with MolForge

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Related Compounds

N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
CID 72694556
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
N-[(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide
CID 126733259
(1S,2R,5S,11S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxamide
CID 90068415
methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-carbamoyl-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate
CID 118100052
1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 123246412
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluorobutanamide
CID 134527075
N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 171454248
(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione
CID 123665879
1-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)-3-ethylurea
CID 77232605
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 66772975
benzyl N-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]carbamate
CID 59203298

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide (CID 123804654) is 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide is [C-]#[N+][C@@]12O[C@@H]1[C@]1(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)C(C)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O.
What is the InChIKey of 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide?
The InChIKey is XVKRVNMIDVDARZ-COCAKVBPSA-N. The full InChI is InChI=1S/C33H44F2N2O4/c1-26(2)12-14-32(37-25(40)31(8,34)35)15-13-29(6)22(18(32)17-26)19(38)16-21-28(29,5)11-10-20-27(3,4)23(39)33(36-9)24(41-33)30(20,21)7/h16,18,20,22,24H,10-15,17H2,1-8H3,(H,37,40)/t18-,20-,22-,24+,28+,29+,30-,32-,33-/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide?
2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide has a molecular weight of 570.72 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-isocyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]propanamide is sourced from PubChem (CID 123804654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).