methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C36H30FN5O4 — CID 146634552

IUPACmethyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)c4cn5c(n4)COCC5)cc3F)cc12
InChIInChI=1S/C36H30FN5O4/c1-45-36(44)28-18-38-35(42(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24)33-27(28)17-30(40-33)26-13-12-25(16-29(26)37)34(43)31-21-41-14-15-46-22-32(41)39-31/h2-13,16-18,21,40H,14-15,19-20,22H2,1H3
InChIKeyGVYRVCCCZPOPAZ-UHFFFAOYSA-N
MW615.67 g/mol
LogP6.32
Rot. Bonds9

About methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634552) has the molecular formula C36H30FN5O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634552
Molecular FormulaC36H30FN5O4
Molecular Weight615.67 g/mol
Exact Mass615.23
IUPAC Namemethyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)c4cn5c(n4)COCC5)cc3F)cc12
InChIInChI=1S/C36H30FN5O4/c1-45-36(44)28-18-38-35(42(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24)33-27(28)17-30(40-33)26-13-12-25(16-29(26)37)34(43)31-21-41-14-15-46-22-32(41)39-31/h2-13,16-18,21,40H,14-15,19-20,22H2,1H3
InChIKeyGVYRVCCCZPOPAZ-UHFFFAOYSA-N
XLogP6.32
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634552) is methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)c4cn5c(n4)COCC5)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is GVYRVCCCZPOPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN5O4/c1-45-36(44)28-18-38-35(42(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24)33-27(28)17-30(40-33)26-13-12-25(16-29(26)37)34(43)31-21-41-14-15-46-22-32(41)39-31/h2-13,16-18,21,40H,14-15,19-20,22H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 615.67 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).