propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

C21H30FN7O3 — CID 88999200

IUPACpropan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3ncc(/N=C/N=C/N)cc3F)CC2)CC1
InChIInChI=1S/C21H30FN7O3/c1-15(2)31-21(30)29-9-5-18(6-10-29)32-27-16-3-7-28(8-4-16)20-19(22)11-17(12-25-20)26-14-24-13-23/h11-15,18H,3-10H2,1-2H3,(H2,23,24,26)
InChIKeyGGKVTNDWXLQSJK-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.85
Rot. Bonds6

About propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 88999200) has the molecular formula C21H30FN7O3 and a molecular weight of 447.52 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
PubChem CID88999200
Molecular FormulaC21H30FN7O3
Molecular Weight447.52 g/mol
Exact Mass447.24
IUPAC Namepropan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3ncc(/N=C/N=C/N)cc3F)CC2)CC1
InChIInChI=1S/C21H30FN7O3/c1-15(2)31-21(30)29-9-5-18(6-10-29)32-27-16-3-7-28(8-4-16)20-19(22)11-17(12-25-20)26-14-24-13-23/h11-15,18H,3-10H2,1-2H3,(H2,23,24,26)
InChIKeyGGKVTNDWXLQSJK-UHFFFAOYSA-N
XLogP2.85
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (CID 88999200) is propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(ON=C2CCN(c3ncc(/N=C/N=C/N)cc3F)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The InChIKey is GGKVTNDWXLQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O3/c1-15(2)31-21(30)29-9-5-18(6-10-29)32-27-16-3-7-28(8-4-16)20-19(22)11-17(12-25-20)26-14-24-13-23/h11-15,18H,3-10H2,1-2H3,(H2,23,24,26).
What are the key properties of propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 88999200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).