N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one

C34H35F4IN4O5 — CID 135431748

IUPACN-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one
SMILESCCCOc1nc2ccc(I)cc2c(=O)n1CCC.O=C(Cc1ccccc1)N/C(=N/OCC1CC1)c1c(OC(F)F)ccc(F)c1F
InChIInChI=1S/C20H18F4N2O3.C14H17IN2O2/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);5-6,9H,3-4,7-8H2,1-2H3
InChIKeyDOIUVGYYESHVIY-UHFFFAOYSA-N
MW782.57 g/mol
LogP7.21
Rot. Bonds13

About N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one

N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one (PubChem CID 135431748) has the molecular formula C34H35F4IN4O5 and a molecular weight of 782.57 g/mol. Its IUPAC name is N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one.

Molecular Properties

Compound NameN-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one
PubChem CID135431748
Molecular FormulaC34H35F4IN4O5
Molecular Weight782.57 g/mol
Exact Mass782.16
IUPAC NameN-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one
SMILESCCCOc1nc2ccc(I)cc2c(=O)n1CCC.O=C(Cc1ccccc1)N/C(=N/OCC1CC1)c1c(OC(F)F)ccc(F)c1F
InChIInChI=1S/C20H18F4N2O3.C14H17IN2O2/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);5-6,9H,3-4,7-8H2,1-2H3
InChIKeyDOIUVGYYESHVIY-UHFFFAOYSA-N
XLogP7.21
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.57
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one?
The IUPAC name of N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one (CID 135431748) is N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one.
What is the SMILES notation for N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one?
The canonical SMILES for N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one is CCCOc1nc2ccc(I)cc2c(=O)n1CCC.O=C(Cc1ccccc1)N/C(=N/OCC1CC1)c1c(OC(F)F)ccc(F)c1F.
What is the InChIKey of N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one?
The InChIKey is DOIUVGYYESHVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3.C14H17IN2O2/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one?
N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one has a molecular weight of 782.57 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one is sourced from PubChem (CID 135431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).