3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane

C40H43BClF2N5O12 — CID 166142163

IUPAC3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane
SMILESC=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(C2CCN(C(=O)c3cc(O)cc(O)c3)CC2)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl.CC1CC1
InChIInChI=1S/C36H35BClF2N5O12.C4H8/c1-16(41-25-13-17-3-4-23(39)26(35(53)54)31(17)57-37(25)56-2)28(22-15-24(40)29(48)30(49)27(22)38)42-36(55)45-10-9-44(33(51)34(45)52)19-5-7-43(8-6-19)32(50)18-11-20(46)14-21(47)12-18;1-4-2-3-4/h3-4,11-12,14-15,19,25,28,41,46-49H,1,5-10,13H2,2H3,(H,42,55)(H,53,54);4H,2-3H2,1H3
InChIKeyAECMVHSFDNVPPR-UHFFFAOYSA-N
MW870.07 g/mol
LogP4.06
Rot. Bonds9

About 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane

3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane (PubChem CID 166142163) has the molecular formula C40H43BClF2N5O12 and a molecular weight of 870.07 g/mol. Its IUPAC name is 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane.

Molecular Properties

Compound Name3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane
PubChem CID166142163
Molecular FormulaC40H43BClF2N5O12
Molecular Weight870.07 g/mol
Exact Mass869.27
IUPAC Name3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane
SMILESC=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(C2CCN(C(=O)c3cc(O)cc(O)c3)CC2)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl.CC1CC1
InChIInChI=1S/C36H35BClF2N5O12.C4H8/c1-16(41-25-13-17-3-4-23(39)26(35(53)54)31(17)57-37(25)56-2)28(22-15-24(40)29(48)30(49)27(22)38)42-36(55)45-10-9-44(33(51)34(45)52)19-5-7-43(8-6-19)32(50)18-11-20(46)14-21(47)12-18;1-4-2-3-4/h3-4,11-12,14-15,19,25,28,41,46-49H,1,5-10,13H2,2H3,(H,42,55)(H,53,54);4H,2-3H2,1H3
InChIKeyAECMVHSFDNVPPR-UHFFFAOYSA-N
XLogP4.06
TPSA238.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.07
LogP ≤ 54.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane?
The IUPAC name of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane (CID 166142163) is 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane.
What is the SMILES notation for 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane?
The canonical SMILES for 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane is C=C(NC1Cc2ccc(F)c(C(=O)O)c2OB1OC)C(NC(=O)N1CCN(C2CCN(C(=O)c3cc(O)cc(O)c3)CC2)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl.CC1CC1.
What is the InChIKey of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane?
The InChIKey is AECMVHSFDNVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BClF2N5O12.C4H8/c1-16(41-25-13-17-3-4-23(39)26(35(53)54)31(17)57-37(25)56-2)28(22-15-24(40)29(48)30(49)27(22)38)42-36(55)45-10-9-44(33(51)34(45)52)19-5-7-43(8-6-19)32(50)18-11-20(46)14-21(47)12-18;1-4-2-3-4/h3-4,11-12,14-15,19,25,28,41,46-49H,1,5-10,13H2,2H3,(H,42,55)(H,53,54);4H,2-3H2,1H3.
What are the key properties of 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane?
3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane has a molecular weight of 870.07 g/mol, XLogP of 4.06, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-3-[[4-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]prop-1-en-2-yl]amino]-7-fluoro-2-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;methylcyclopropane is sourced from PubChem (CID 166142163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).