methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate

C29H32ClFN6O2 — CID 154933492

IUPACmethyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(CCNc2cnc3ccc(C4=C(c5cc(Cl)ccc5F)NC=CCC4)nc3c2)CCN1
InChIInChI=1S/C29H32ClFN6O2/c1-39-28(38)16-21-18-37(13-11-33-21)12-10-32-20-15-27-26(35-17-20)8-7-25(36-27)22-4-2-3-9-34-29(22)23-14-19(30)5-6-24(23)31/h3,5-9,14-15,17,21,32-34H,2,4,10-13,16,18H2,1H3
InChIKeyBJTLYADEADMAEA-UHFFFAOYSA-N
MW551.07 g/mol
LogP4.44
Rot. Bonds8

About methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate

methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate (PubChem CID 154933492) has the molecular formula C29H32ClFN6O2 and a molecular weight of 551.07 g/mol. Its IUPAC name is methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate
PubChem CID154933492
Molecular FormulaC29H32ClFN6O2
Molecular Weight551.07 g/mol
Exact Mass550.23
IUPAC Namemethyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(CCNc2cnc3ccc(C4=C(c5cc(Cl)ccc5F)NC=CCC4)nc3c2)CCN1
InChIInChI=1S/C29H32ClFN6O2/c1-39-28(38)16-21-18-37(13-11-33-21)12-10-32-20-15-27-26(35-17-20)8-7-25(36-27)22-4-2-3-9-34-29(22)23-14-19(30)5-6-24(23)31/h3,5-9,14-15,17,21,32-34H,2,4,10-13,16,18H2,1H3
InChIKeyBJTLYADEADMAEA-UHFFFAOYSA-N
XLogP4.44
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate (CID 154933492) is methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate is COC(=O)CC1CN(CCNc2cnc3ccc(C4=C(c5cc(Cl)ccc5F)NC=CCC4)nc3c2)CCN1.
What is the InChIKey of methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate?
The InChIKey is BJTLYADEADMAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O2/c1-39-28(38)16-21-18-37(13-11-33-21)12-10-32-20-15-27-26(35-17-20)8-7-25(36-27)22-4-2-3-9-34-29(22)23-14-19(30)5-6-24(23)31/h3,5-9,14-15,17,21,32-34H,2,4,10-13,16,18H2,1H3.
What are the key properties of methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate?
methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate has a molecular weight of 551.07 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 154933492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).