7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid

C18H20FN5O5 — CID 172920822

IUPAC7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid
SMILESCO/N=C1\CN(c2nc3c(cc2F)OC(=O)C(C(=O)O)=CN3C2CC2)CC1CN
InChIInChI=1S/C18H20FN5O5/c1-28-22-13-8-23(6-9(13)5-20)15-12(19)4-14-16(21-15)24(10-2-3-10)7-11(17(25)26)18(27)29-14/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,25,26)/b22-13+
InChIKeyZKGXDUROIBIFLO-LPYMAVHISA-N
MW405.39 g/mol
LogP0.47
Rot. Bonds5

About 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid

7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid (PubChem CID 172920822) has the molecular formula C18H20FN5O5 and a molecular weight of 405.39 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid
PubChem CID172920822
Molecular FormulaC18H20FN5O5
Molecular Weight405.39 g/mol
Exact Mass405.14
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid
SMILESCO/N=C1\CN(c2nc3c(cc2F)OC(=O)C(C(=O)O)=CN3C2CC2)CC1CN
InChIInChI=1S/C18H20FN5O5/c1-28-22-13-8-23(6-9(13)5-20)15-12(19)4-14-16(21-15)24(10-2-3-10)7-11(17(25)26)18(27)29-14/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,25,26)/b22-13+
InChIKeyZKGXDUROIBIFLO-LPYMAVHISA-N
XLogP0.47
TPSA130.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid (CID 172920822) is 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid is CO/N=C1\CN(c2nc3c(cc2F)OC(=O)C(C(=O)O)=CN3C2CC2)CC1CN.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid?
The InChIKey is ZKGXDUROIBIFLO-LPYMAVHISA-N. The full InChI is InChI=1S/C18H20FN5O5/c1-28-22-13-8-23(6-9(13)5-20)15-12(19)4-14-16(21-15)24(10-2-3-10)7-11(17(25)26)18(27)29-14/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,25,26)/b22-13+.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid?
7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid is sourced from PubChem (CID 172920822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).