methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate

C22H23BrClFN4O5 — CID 123807937

IUPACmethyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate
SMILESCOC(=O)CC1(N(C)C(N)=NC(=O)OC(C)(C)C)c2cc(Br)ccc2Oc2c1cc(Cl)nc2F
InChIInChI=1S/C22H23BrClFN4O5/c1-21(2,3)34-20(31)28-19(26)29(4)22(10-16(30)32-5)12-8-11(23)6-7-14(12)33-17-13(22)9-15(24)27-18(17)25/h6-9H,10H2,1-5H3,(H2,26,28,31)
InChIKeyMRJKWCHVTPCUIO-UHFFFAOYSA-N
MW557.80 g/mol
LogP4.73
Rot. Bonds3

About methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate

methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate (PubChem CID 123807937) has the molecular formula C22H23BrClFN4O5 and a molecular weight of 557.80 g/mol. Its IUPAC name is methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate
PubChem CID123807937
Molecular FormulaC22H23BrClFN4O5
Molecular Weight557.80 g/mol
Exact Mass556.05
IUPAC Namemethyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate
SMILESCOC(=O)CC1(N(C)C(N)=NC(=O)OC(C)(C)C)c2cc(Br)ccc2Oc2c1cc(Cl)nc2F
InChIInChI=1S/C22H23BrClFN4O5/c1-21(2,3)34-20(31)28-19(26)29(4)22(10-16(30)32-5)12-8-11(23)6-7-14(12)33-17-13(22)9-15(24)27-18(17)25/h6-9H,10H2,1-5H3,(H2,26,28,31)
InChIKeyMRJKWCHVTPCUIO-UHFFFAOYSA-N
XLogP4.73
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.80
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-chloro-1-fluorochromeno[2,3-c]pyridin-5-one;(4R)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine;bis(7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine)
CID 159403295
(6S)-7'-bromo-3'-chloro-1'-fluorospiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-2-amine
CID 90156588
7'-bromo-3'-chloro-1'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,5'-chromeno[2,3-c]pyridine]-2-amine
CID 87379598
tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate
CID 67438585
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
CID 86658495
methyl 3-(5-bromo-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91412005
(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-chloro-1'-fluoro-7'-[(3-methoxy-1,7-naphthyridin-8-yl)methyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine;8-chloro-3-methoxy-1,7-naphthyridine
CID 160927778
methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate
CID 135029215
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium
CID 154709340
tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate?
The IUPAC name of methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate (CID 123807937) is methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate.
What is the SMILES notation for methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate?
The canonical SMILES for methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate is COC(=O)CC1(N(C)C(N)=NC(=O)OC(C)(C)C)c2cc(Br)ccc2Oc2c1cc(Cl)nc2F.
What is the InChIKey of methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate?
The InChIKey is MRJKWCHVTPCUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClFN4O5/c1-21(2,3)34-20(31)28-19(26)29(4)22(10-16(30)32-5)12-8-11(23)6-7-14(12)33-17-13(22)9-15(24)27-18(17)25/h6-9H,10H2,1-5H3,(H2,26,28,31).
What are the key properties of methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate?
methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate has a molecular weight of 557.80 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-bromo-3-chloro-1-fluoro-5-[methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]chromeno[2,3-c]pyridin-5-yl]acetate is sourced from PubChem (CID 123807937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).