N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C30H28F3N7O2 — CID 164600020

IUPACN-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(C(=O)N/C(N)=C/C(N=C(c2ccccc2)c2ccccc2)=C(\N)OC(F)F)c2cnc3cc(F)nn3c21
InChIInChI=1S/C30H28F3N7O2/c1-30(2)15-19(20-16-36-24-14-22(31)39-40(24)26(20)30)28(41)38-23(34)13-21(27(35)42-29(32)33)37-25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,19,29H,15,34-35H2,1-2H3,(H,38,41)/b23-13+,27-21-
InChIKeyLYLPEUJKMSGQEW-MOXFAGKRSA-N
MW575.60 g/mol
LogP4.45
Rot. Bonds8

About N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600020) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600020
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC NameN-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(C(=O)N/C(N)=C/C(N=C(c2ccccc2)c2ccccc2)=C(\N)OC(F)F)c2cnc3cc(F)nn3c21
InChIInChI=1S/C30H28F3N7O2/c1-30(2)15-19(20-16-36-24-14-22(31)39-40(24)26(20)30)28(41)38-23(34)13-21(27(35)42-29(32)33)37-25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,19,29H,15,34-35H2,1-2H3,(H,38,41)/b23-13+,27-21-
InChIKeyLYLPEUJKMSGQEW-MOXFAGKRSA-N
XLogP4.45
TPSA132.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600020) is N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)CC(C(=O)N/C(N)=C/C(N=C(c2ccccc2)c2ccccc2)=C(\N)OC(F)F)c2cnc3cc(F)nn3c21.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is LYLPEUJKMSGQEW-MOXFAGKRSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-30(2)15-19(20-16-36-24-14-22(31)39-40(24)26(20)30)28(41)38-23(34)13-21(27(35)42-29(32)33)37-25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,19,29H,15,34-35H2,1-2H3,(H,38,41)/b23-13+,27-21-.
What are the key properties of N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).