[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate

C25H31FN6O5 — CID 134591535

IUPAC[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1c(COC(=O)N=C(N)N)cccc1-c1cnc(N2CC(=NOCC3COC(C)(C)OC3)C2)c(F)c1
InChIInChI=1S/C25H31FN6O5/c1-15-17(14-34-24(33)30-23(27)28)5-4-6-20(15)18-7-21(26)22(29-8-18)32-9-19(10-32)31-37-13-16-11-35-25(2,3)36-12-16/h4-8,16H,9-14H2,1-3H3,(H4,27,28,30,33)
InChIKeyFAHLAECXMFQWDF-UHFFFAOYSA-N
MW514.56 g/mol
LogP2.70
Rot. Bonds7

About [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate

[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 134591535) has the molecular formula C25H31FN6O5 and a molecular weight of 514.56 g/mol. Its IUPAC name is [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID134591535
Molecular FormulaC25H31FN6O5
Molecular Weight514.56 g/mol
Exact Mass514.23
IUPAC Name[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1c(COC(=O)N=C(N)N)cccc1-c1cnc(N2CC(=NOCC3COC(C)(C)OC3)C2)c(F)c1
InChIInChI=1S/C25H31FN6O5/c1-15-17(14-34-24(33)30-23(27)28)5-4-6-20(15)18-7-21(26)22(29-8-18)32-9-19(10-32)31-37-13-16-11-35-25(2,3)36-12-16/h4-8,16H,9-14H2,1-3H3,(H4,27,28,30,33)
InChIKeyFAHLAECXMFQWDF-UHFFFAOYSA-N
XLogP2.70
TPSA146.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate (CID 134591535) is [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate is Cc1c(COC(=O)N=C(N)N)cccc1-c1cnc(N2CC(=NOCC3COC(C)(C)OC3)C2)c(F)c1.
What is the InChIKey of [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is FAHLAECXMFQWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O5/c1-15-17(14-34-24(33)30-23(27)28)5-4-6-20(15)18-7-21(26)22(29-8-18)32-9-19(10-32)31-37-13-16-11-35-25(2,3)36-12-16/h4-8,16H,9-14H2,1-3H3,(H4,27,28,30,33).
What are the key properties of [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate?
[3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 514.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-methylphenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 134591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).