1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane

C27H44FN3O12P4 — CID 153393049

IUPAC1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane
SMILESCOP(O)OC(C)(OC=O)OP(O)OC.COc1c(N2CC3CCCN(C)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.P.P
InChIInChI=1S/C22H26FN3O4.C5H12O8P2.2H3P/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29;1-5(11-4-6,12-14(7)9-2)13-15(8)10-3;;/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29);4,7-8H,1-3H3;2*1H3
InChIKeySNVZTEPWOZTVPZ-UHFFFAOYSA-N
MW745.55 g/mol
LogP3.43
Rot. Bonds12

About 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane

1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane (PubChem CID 153393049) has the molecular formula C27H44FN3O12P4 and a molecular weight of 745.55 g/mol. Its IUPAC name is 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane.

Molecular Properties

Compound Name1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane
PubChem CID153393049
Molecular FormulaC27H44FN3O12P4
Molecular Weight745.55 g/mol
Exact Mass745.19
IUPAC Name1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane
SMILESCOP(O)OC(C)(OC=O)OP(O)OC.COc1c(N2CC3CCCN(C)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.P.P
InChIInChI=1S/C22H26FN3O4.C5H12O8P2.2H3P/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29;1-5(11-4-6,12-14(7)9-2)13-15(8)10-3;;/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29);4,7-8H,1-3H3;2*1H3
InChIKeySNVZTEPWOZTVPZ-UHFFFAOYSA-N
XLogP3.43
TPSA178.69 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane with MolForge

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Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
potassium 7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71464889
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-[(4aR,7aR)-1-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 171342073
7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 170904456
7-[(4aS,7aS)-1-[[4-(hydroxymethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 137352892
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium
CID 163960103
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane?
The IUPAC name of 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane (CID 153393049) is 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane.
What is the SMILES notation for 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane?
The canonical SMILES for 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane is COP(O)OC(C)(OC=O)OP(O)OC.COc1c(N2CC3CCCN(C)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.P.P.
What is the InChIKey of 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane?
The InChIKey is SNVZTEPWOZTVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4.C5H12O8P2.2H3P/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29;1-5(11-4-6,12-14(7)9-2)13-15(8)10-3;;/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29);4,7-8H,1-3H3;2*1H3.
What are the key properties of 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane?
1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane has a molecular weight of 745.55 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[[hydroxy(methoxy)phosphanyl]oxy]ethyl formate;1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;phosphane is sourced from PubChem (CID 153393049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).