1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

C35H37ClFN5O2 — CID 153292415

IUPAC1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN3CCOCC3)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C35H37ClFN5O2/c1-4-31(43)41-13-15-42(16-14-41)35-27-21-28(36)33(26-11-7-8-12-29(26)37)39-34(27)32(25-10-6-5-9-24(25)23(2)3)30(38-35)22-40-17-19-44-20-18-40/h4-12,21,23H,1,13-20,22H2,2-3H3
InChIKeyGOCHPXGOBGENPQ-UHFFFAOYSA-N
MW614.17 g/mol
LogP6.55
Rot. Bonds7

About 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 153292415) has the molecular formula C35H37ClFN5O2 and a molecular weight of 614.17 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID153292415
Molecular FormulaC35H37ClFN5O2
Molecular Weight614.17 g/mol
Exact Mass613.26
IUPAC Name1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN3CCOCC3)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C35H37ClFN5O2/c1-4-31(43)41-13-15-42(16-14-41)35-27-21-28(36)33(26-11-7-8-12-29(26)37)39-34(27)32(25-10-6-5-9-24(25)23(2)3)30(38-35)22-40-17-19-44-20-18-40/h4-12,21,23H,1,13-20,22H2,2-3H3
InChIKeyGOCHPXGOBGENPQ-UHFFFAOYSA-N
XLogP6.55
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.17
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 153292415) is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CN3CCOCC3)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GOCHPXGOBGENPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN5O2/c1-4-31(43)41-13-15-42(16-14-41)35-27-21-28(36)33(26-11-7-8-12-29(26)37)39-34(27)32(25-10-6-5-9-24(25)23(2)3)30(38-35)22-40-17-19-44-20-18-40/h4-12,21,23H,1,13-20,22H2,2-3H3.
What are the key properties of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 614.17 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(morpholin-4-ylmethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153292415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).